(11S)-11-methylhexadecanoic acid

C17H34O2 — CID 162980930

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

About (11S)-11-methylhexadecanoic acid

(11S)-11-methylhexadecanoic acid (PubChem CID 162980930) has the molecular formula C17H34O2 and a molecular weight of 270.46 g/mol. Its IUPAC name is (11S)-11-methylhexadecanoic acid.

Molecular Properties

Compound Name(11S)-11-methylhexadecanoic acid
PubChem CID162980930
Molecular FormulaC17H34O2
Molecular Weight270.46 g/mol
Exact Mass270.26
IUPAC Name(11S)-11-methylhexadecanoic acid
SMILESCCCCC[C@H](C)CCCCCCCCCC(=O)O
InChIInChI=1S/C17H34O2/c1-3-4-10-13-16(2)14-11-8-6-5-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1
InChIKeyAOKNWGQMRWJWFS-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'}

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Related Compounds

8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
(6S)-6-methyltetradecanoic acid
CID 95858653
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
ethane-1,2-diol;12-methyloctadecanoic acid
CID 174615141
8-hydroxypentadecanoic acid;11-methylhenicosane
CID 175544525
4-methyloctanoic acid;nonanoic acid
CID 161166549
4-methyltetradecanoic acid
CID 23454322

Frequently Asked Questions

What is the IUPAC name of (11S)-11-methylhexadecanoic acid?
The IUPAC name of (11S)-11-methylhexadecanoic acid (CID 162980930) is (11S)-11-methylhexadecanoic acid.
What is the SMILES notation for (11S)-11-methylhexadecanoic acid?
The canonical SMILES for (11S)-11-methylhexadecanoic acid is CCCCC[C@H](C)CCCCCCCCCC(=O)O.
What is the InChIKey of (11S)-11-methylhexadecanoic acid?
The InChIKey is AOKNWGQMRWJWFS-INIZCTEOSA-N. The full InChI is InChI=1S/C17H34O2/c1-3-4-10-13-16(2)14-11-8-6-5-7-9-12-15-17(18)19/h16H,3-15H2,1-2H3,(H,18,19)/t16-/m0/s1.
What are the key properties of (11S)-11-methylhexadecanoic acid?
(11S)-11-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 (11S)-11-methylhexadecanoic acid is sourced from PubChem (CID 162980930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).