ChemFOnt: Showing chemical card for N-Heptadecane (CFc000333592)

Record Information

Version

1.0

Creation Date

Update Date

2022-09-14 05:13:49 UTC

Chemfont ID

CFc000333592

Molecule Identification

Common Name

N-Heptadecane

Definition

Heptadecane, also known as CH3-[CH2]15-CH3, belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2, and consist entirely of hydrogen atoms and saturated carbon atoms. Heptadecane is a hydrocarbon lipid molecule that is volatile, very hydrophobic, practically insoluble in water, and relatively neutral. In the IUPAC nomenclature, the name of this compound is simply heptadecane, since the other isomers are viewed and named as alkyl-substituted versions of smaller alkanes. The unbranched isomer is normal or n-heptadecane. Indeed, it is believed to be the smallest "impossible" alkane. Heptadecane has been detected in lemon balms, coconuts, orange bell peppers, allspices, and pepper (c. annuum). This could make heptadecane a potential biomarker for the consumption of these foods. Heptadecane blocks the de novo synthesis of fatty acids and has an anti-inflammatory effect in aged kidneys (PMID: 23555655 ).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CH3-[CH2]15-CH3	ChEBI
Heptadekan	ChEBI
N-Heptadecane	ChEBI

Chemical Formula

C₁₇H₃₆

Average Molecular Weight

240.4677

Monoisotopic Molecular Weight

240.281701152

IUPAC Name

heptadecane

Traditional Name

heptadecane

CAS Registry Number

629-78-7

SMILES

CCCCCCCCCCCCCCCCC

InChI Identifier

InChI=1S/C17H36/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-17H2,1-2H3

InChI Key

NDJKXXJCMXVBJW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.

Kingdom

Organic compounds

Super Class

Hydrocarbons

Class

Saturated hydrocarbons

Sub Class

Alkanes

Direct Parent

Alkanes

Alternative Parents

Not Available

Substituents

Acyclic alkane
Alkane
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

long-chain alkane (CHEBI:16148 )
Hydrocarbons (C01816 )
Hydrocarbons (LMFA11000003 )
a small molecule (HEPTADECANE-CPD )

Functional Ontology

Physiological effect

Organoleptic effect

Odor

Alkane

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0059830)
Cell membrane (HMDB: HMDB0059830)

Non-excretory biofluid

Biofluid or Excreta

Saliva (HMDB: HMDB0059830)

Source

Exogenous

Exogenous (HMDB: HMDB0059830)

Food

Pulse

Bean

Mung bean (FooDB: FOOD00200)

Soy

Soy bean (FooDB: FOOD00085)

Fruit

Tropical fruit

Coconut (FooDB: FOOD00336)
Papaya (FooDB: FOOD00041)

Pome

Asian pear (FooDB: FOOD00291)

Berry

Black elderberry (FooDB: FOOD00166)

Herb and spice

Herb

Coriander (FooDB: FOOD00061)
Lemon balm (FooDB: FOOD00108)

Spice

Pepper (Spice) (FooDB: FOOD00139)
Allspice (FooDB: FOOD00287)

Oilseed crop

Sunflower (FooDB: FOOD00086)

Vegetable

Fruit vegetable

Pepper (FooDB: FOOD00040)
Green bell pepper (FooDB: FOOD00877)
Yellow bell pepper (FooDB: FOOD00878)
Red bell pepper (FooDB: FOOD00880)
Pepper (C. frutescens) (FooDB: FOOD00428)
Orange bell pepper (FooDB: FOOD00879)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.4e-05 g/L	ALOGPS
logP	9.01	ALOGPS
logP	8.02	ChemAxon
logS	-7.2	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	80.02 m³·mol⁻¹	ChemAxon
Polarizability	35.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon