ChemFOnt: Showing chemical card for 2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (CFc000223911)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:45:57 UTC

Chemfont ID

CFc000223911

Molecule Identification

Common Name

2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid

Definition

2,5,9-trimethyl-11-oxotricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] undecane carbon skeleton. 2,5,9-trimethyl-11-oxotricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5,9-Trimethyl-11-oxotricyclo[6.3.0.0,]undec-3-ene-3-carboxylate	Generator
Suberogorgin	MeSH
Sodium suberogorgin	MeSH

Chemical Formula

C₁₅H₂₀O₃

Average Molecular Weight

248.322

Monoisotopic Molecular Weight

248.141244504

IUPAC Name

2,5,9-trimethyl-11-oxotricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid

Traditional Name

2,5,9-trimethyl-11-oxotricyclo[6.3.0.0¹,⁵]undec-3-ene-3-carboxylic acid

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C23C(C)C(=CC2(C)CCC13)C(O)=O

InChI Identifier

InChI=1S/C15H20O3/c1-8-6-12(16)15-9(2)10(13(17)18)7-14(15,3)5-4-11(8)15/h7-9,11H,4-6H2,1-3H3,(H,17,18)

InChI Key

LFKSRWRSZVCLFJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angular triquinanes. These are triquinane with a structure based on a [6.3.0.0^1,5] Undecane carbon skeleton.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Sesquiterpenoids

Direct Parent

Angular triquinanes

Alternative Parents

Substituents

Angular triquinane sesquiterpenoid
Ketone
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

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	0.19 g/L	ALOGPS
logP	2.83	ALOGPS
logP	2.63	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	4.66	ChemAxon
pKa (Strongest Basic)	-7.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.1 m³·mol⁻¹	ChemAxon
Polarizability	26.8 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5321540

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid (CFc000223911)

MOL for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

3D MOL for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

3D SDF for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

3D-SDF for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

PDB for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

3D PDB for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

SMILES for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

INCHI for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

Structure for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)

3D Structure for CFc000223911 (2,5,9-Trimethyl-11-oxotricyclo[6.3.0.01,5]undec-3-ene-3-carboxylic acid)