Structure Database (LMSD)

Common Name
2-heptyl-nonanoic acid
Systematic Name
2-heptyl-nonanoic acid
Synonyms
LM ID
LMFA01020168
Formula
C16H32O2
Exact Mass
Calculate m/z
256.24023
Sum Composition
FA 16:0
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Branched fatty acids [FA0102]

String Representations

InChiKey (Click to copy)
QMTHILFALDMACK-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O2/c1-3-5-7-9-11-13-15(16(17)18)14-12-10-8-6-4-2/h15H,3-14H2,1-2H3,(H,17,18)
SMILES (Click to copy)
C(CCCCCC(CCCCCCC)C(=O)O)C

Other Databases

CHEBI ID
179741
LIPIDBANK ID
DFA7136
PubChem CID
222518

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 13
Van der Waals Molecular Volume 300.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 5.41
Molar Refractivity 77.88

Admin

Created at
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Updated at
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