ChemFOnt: Showing chemical card for Hept-4-en-2-ol (CFc000282595)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:06 UTC

Chemfont ID

CFc000282595

Molecule Identification

Common Name

Hept-4-en-2-ol

Definition

Hept-4-en-2-ol is soluble (in water) and an extremely weak acidic compound (based on its pKa). Hept-4-en-2-ol can be found in corn, which makes hept-4-en-2-ol a potential biomarker for the consumption of this food product.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₂O

Average Molecular Weight

100.1589

Monoisotopic Molecular Weight

100.088815006

IUPAC Name

(4E)-hex-4-en-2-ol

Traditional Name

(4E)-hex-4-en-2-ol

CAS Registry Number

None

SMILES

C\C=C\CC(C)O

InChI Identifier

InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-4,6-7H,5H2,1-2H3/b4-3+

InChI Key

CKWLIPZHAXWCLG-ONEGZZNKSA-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 acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303079)

Food

Cereal and cereal product

Cereal

Corn (FooDB: FOOD00205)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	23.8 g/L	ALOGPS
logP	1.79	ALOGPS
logP	1.3	ChemAxon
logS	-0.62	ALOGPS
pKa (Strongest Acidic)	17.64	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	32.27 m³·mol⁻¹	ChemAxon
Polarizability	12.44 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303079

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB007672

KNApSAcK ID

Not Available

Chemspider ID

10178899

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12577074

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Hept-4-en-2-ol (CFc000282595)

MOL for CFc000282595 (Hept-4-en-2-ol)

3D MOL for CFc000282595 (Hept-4-en-2-ol)

3D SDF for CFc000282595 (Hept-4-en-2-ol)

3D-SDF for CFc000282595 (Hept-4-en-2-ol)

PDB for CFc000282595 (Hept-4-en-2-ol)

3D PDB for CFc000282595 (Hept-4-en-2-ol)

SMILES for CFc000282595 (Hept-4-en-2-ol)

INCHI for CFc000282595 (Hept-4-en-2-ol)

Structure for CFc000282595 (Hept-4-en-2-ol)

3D Structure for CFc000282595 (Hept-4-en-2-ol)