ChemFOnt: Showing chemical card for 5-Megastigmen-7-yne-3,9-diol (CFc000283322)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:36:29 UTC

Chemfont ID

CFc000283322

Molecule Identification

Common Name

5-Megastigmen-7-yne-3,9-diol

Definition

5-megastigmen-7-yne-3,9-diol is a member of the class of compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). 5-megastigmen-7-yne-3,9-diol is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-megastigmen-7-yne-3,9-diol can be found in common grape, which makes 5-megastigmen-7-yne-3,9-diol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₃H₂₀O₂

Average Molecular Weight

208.2967

Monoisotopic Molecular Weight

208.146329884

IUPAC Name

4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol

Traditional Name

4-(3-hydroxybut-1-yn-1-yl)-3,5,5-trimethylcyclohex-3-en-1-ol

CAS Registry Number

58023-72-6

SMILES

CC(O)C#CC1=C(C)CC(O)CC1(C)C

InChI Identifier

InChI=1S/C13H20O2/c1-9-7-11(15)8-13(3,4)12(9)6-5-10(2)14/h10-11,14-15H,7-8H2,1-4H3

InChI Key

PJYBCOAMCYWPHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as secondary alcohols. Secondary alcohols are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Secondary alcohols

Alternative Parents

Hydrocarbon derivatives

Substituents

Secondary alcohol
Hydrocarbon derivative
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303806)

Food

Fruit

Berry

Common grape (FooDB: FOOD00204)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.21 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.6	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	14.16	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	62.74 m³·mol⁻¹	ChemAxon
Polarizability	24.7 Å³	ChemAxon
Number of Rings	1	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

HMDB0303806

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB021723

KNApSAcK ID

Not Available

Chemspider ID

2283666

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3015541

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 5-Megastigmen-7-yne-3,9-diol (CFc000283322)

MOL for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

3D MOL for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

3D SDF for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

3D-SDF for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

PDB for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

3D PDB for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

SMILES for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

INCHI for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

Structure for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)

3D Structure for CFc000283322 (5-Megastigmen-7-yne-3,9-diol)