3-methylnonadecanoic acid

C20H40O2 — CID 13392624

IUPAC3-methylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)CC(=O)O
InChIInChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyYNCNBPRTZWYLGH-UHFFFAOYSA-N
MW312.54 g/mol
LogP6.97
Rot. Bonds17

About 3-methylnonadecanoic acid

3-methylnonadecanoic acid (PubChem CID 13392624) has the molecular formula C20H40O2 and a molecular weight of 312.54 g/mol. Its IUPAC name is 3-methylnonadecanoic acid.

Molecular Properties

Compound Name3-methylnonadecanoic acid
PubChem CID13392624
Molecular FormulaC20H40O2
Molecular Weight312.54 g/mol
Exact Mass312.30
IUPAC Name3-methylnonadecanoic acid
SMILESCCCCCCCCCCCCCCCCC(C)CC(=O)O
InChIInChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22)
InChIKeyYNCNBPRTZWYLGH-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

(3S)-3-methylhexadecanoic acid
CID 54227409
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 3-methylnonadecanoic acid?
The IUPAC name of 3-methylnonadecanoic acid (CID 13392624) is 3-methylnonadecanoic acid.
What is the SMILES notation for 3-methylnonadecanoic acid?
The canonical SMILES for 3-methylnonadecanoic acid is CCCCCCCCCCCCCCCCC(C)CC(=O)O.
What is the InChIKey of 3-methylnonadecanoic acid?
The InChIKey is YNCNBPRTZWYLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19(2)18-20(21)22/h19H,3-18H2,1-2H3,(H,21,22).
What are the key properties of 3-methylnonadecanoic acid?
3-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 3-methylnonadecanoic acid is sourced from PubChem (CID 13392624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).