11-methylnonadecanoic acid

C20H40O2 — CID 52921772

IUPAC11-methylnonadecanoic acid
SMILESCCCCCCCCC(C)CCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-3-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyQHWDSAMTIZLUAO-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.97
Rot. Bonds17

About 11-methylnonadecanoic acid

11-methylnonadecanoic acid (PubChem CID 52921772) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 11-methylnonadecanoic acid.

Molecular Properties

Compound Name11-methylnonadecanoic acid
PubChem CID52921772
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name11-methylnonadecanoic acid
SMILESCCCCCCCCC(C)CCCCCCCCCC(=O)O
InChIInChI=1S/C20H40O2/c1-3-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyQHWDSAMTIZLUAO-UHFFFAOYSA-N
XLogP6.97
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds17
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.54
LogP ≤ 56.97
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

(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
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 11-methylnonadecanoic acid?
The IUPAC name of 11-methylnonadecanoic acid (CID 52921772) is 11-methylnonadecanoic acid.
What is the SMILES notation for 11-methylnonadecanoic acid?
The canonical SMILES for 11-methylnonadecanoic acid is CCCCCCCCC(C)CCCCCCCCCC(=O)O.
What is the InChIKey of 11-methylnonadecanoic acid?
The InChIKey is QHWDSAMTIZLUAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-4-5-6-10-13-16-19(2)17-14-11-8-7-9-12-15-18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22).
What are the key properties of 11-methylnonadecanoic acid?
11-methylnonadecanoic acid has a molecular weight of 312.54 g/mol, XLogP of 6.97, 17 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-methylnonadecanoic acid is sourced from PubChem (CID 52921772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).