ChemFOnt: Showing chemical card for 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)- (CFc000225002)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:59 UTC

Chemfont ID

CFc000225002

Molecule Identification

Common Name

2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-

Definition

ALTOSID, also known as altosid PS10 or methoprene, belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. Based on a literature review a significant number of articles have been published on ALTOSID.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoate	ChEBI
11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid, 1-methylethyl ester	ChEBI
1-Methylethyl 11-methoxy-3,7,11-trimethyl-2,4-dodecadienoic acid	Generator
11-Methoxy-3,7,11-trimethyl-2,4-dodecadienoate, 1-methylethyl ester	Generator
Altosid PS10	MeSH
Altosid PS-10	MeSH
Altosid PS 10	MeSH
Methoprene	MeSH
Altosid	MeSH, HMDB
Isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoic acid	Generator

Chemical Formula

C₁₉H₃₄O₃

Average Molecular Weight

310.478

Monoisotopic Molecular Weight

310.250794955

IUPAC Name

propan-2-yl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

Traditional Name

isopropyl 11-methoxy-3,7,11-trimethyldodeca-2,4-dienoate

CAS Registry Number

Not Available

SMILES

COC(C)(C)CCCC(C)CC=CC(C)=CC(=O)OC(C)C

InChI Identifier

InChI=1S/C19H34O3/c1-15(2)22-18(20)14-17(4)11-8-10-16(3)12-9-13-19(5,6)21-7/h8,11,14-16H,9-10,12-13H2,1-7H3

InChI Key

NFGXHKASABOEEW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Sesquiterpenoids

Alternative Parents

Substituents

Sesquiterpenoid
Farsesane sesquiterpenoid
Fatty acid ester
Fatty acyl
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Carboxylic acid ester
Carboxylic acid derivative
Dialkyl ether
Ether
Monocarboxylic acid or derivatives
Carbonyl group
Organic oxide
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

farnesane sesquiterpenoid (CHEBI:39257 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	5.87	ALOGPS
logP	5.26	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	35.53 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	94.79 m³·mol⁻¹	ChemAxon
Polarizability	37.77 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0257377

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35316

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

38532

PDB ID

Not Available

ChEBI ID

39257

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)- (CFc000225002)

MOL for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

3D MOL for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

3D SDF for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

3D-SDF for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

PDB for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

3D PDB for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

SMILES for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

INCHI for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

Structure for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)

3D Structure for CFc000225002 (2,4-Dodecadienoic acid, 11-methoxy-3,7,11-trimethyl-, 1-methylethyl ester, (2Z,4E,7S)-)