Structure Database (LMSD)

Common Name
3-ethyl-3-methyl-tridecanoic acid
Systematic Name
3-ethyl-3-methyl-tridecanoic acid
Synonyms
LM ID
LMFA01020167
Formula
C16H32O2
Exact Mass
Calculate m/z
256.24023
Sum Composition
FA 16:0
Status
Curated
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)
JZQUUIPHTDDVNQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C16H32O2/c1-4-6-7-8-9-10-11-12-13-16(3,5-2)14-15(17)18/h4-14H2,1-3H3,(H,17,18)
SMILES (Click to copy)
C(CCC)CCCCCCC(C)(CC)CC(=O)O

Other Databases

CHEBI ID
179739
LIPIDBANK ID
DFA7135
PubChem CID
5282695

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
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

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Created at
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Updated at
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