(3S)-3-methylhexadecanoic acid

C17H34O2 — CID 54227409

IUPAC(3S)-3-methylhexadecanoic acid
SMILESCCCCCCCCCCCCC[C@H](C)CC(=O)O
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyQGVJAWWHMRGCSA-INIZCTEOSA-N
MW270.46 g/mol
LogP5.80
Rot. Bonds14

About (3S)-3-methylhexadecanoic acid

(3S)-3-methylhexadecanoic acid (PubChem CID 54227409) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is (3S)-3-methylhexadecanoic acid.

Molecular Properties

Compound Name(3S)-3-methylhexadecanoic acid
PubChem CID54227409
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name(3S)-3-methylhexadecanoic acid
SMILESCCCCCCCCCCCCC[C@H](C)CC(=O)O
InChIInChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyQGVJAWWHMRGCSA-INIZCTEOSA-N
XLogP5.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500270.46
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-3-methylhexadecanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-methylnonadecanoic acid
CID 13392624
3-methyloctanoic acid
CID 5312327
3-methyloctadec-9-enoic acid
CID 57233638
(Z)-3-methyloctadec-9-enoic acid
CID 158151977
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
2-(7-methylpentadecyl)butanedioic acid
CID 141435269
3-methylicosanedioic acid
CID 87117627
(3R)-3-methyltetradecanedioic acid
CID 142577447
6,10-dimethylpentadecan-8-one
CID 150688801
(10R)-10-methylheptadecanoic acid
CID 124527302
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methylhexadecanoic acid?
The IUPAC name of (3S)-3-methylhexadecanoic acid (CID 54227409) is (3S)-3-methylhexadecanoic acid.
What is the SMILES notation for (3S)-3-methylhexadecanoic acid?
The canonical SMILES for (3S)-3-methylhexadecanoic acid is CCCCCCCCCCCCC[C@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-methylhexadecanoic acid?
The InChIKey is QGVJAWWHMRGCSA-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-16(2)15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (3S)-3-methylhexadecanoic acid?
(3S)-3-methylhexadecanoic acid has a molecular weight of 270.46 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methylhexadecanoic acid is sourced from PubChem (CID 54227409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).