4-methyl-3-tridecyloctadecanoic acid

C32H64O2 — CID 57002695

IUPAC4-methyl-3-tridecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C32H64O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-30(3)31(29-32(33)34)28-26-24-22-20-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,33,34)
InChIKeyHQKSCTPYCVQMAL-UHFFFAOYSA-N
MW480.86 g/mol
LogP11.51
Rot. Bonds28

About 4-methyl-3-tridecyloctadecanoic acid

4-methyl-3-tridecyloctadecanoic acid (PubChem CID 57002695) has the molecular formula C32H64O2 and a molecular weight of 480.86 g/mol. Its IUPAC name is 4-methyl-3-tridecyloctadecanoic acid.

Molecular Properties

Compound Name4-methyl-3-tridecyloctadecanoic acid
PubChem CID57002695
Molecular FormulaC32H64O2
Molecular Weight480.86 g/mol
Exact Mass480.49
IUPAC Name4-methyl-3-tridecyloctadecanoic acid
SMILESCCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCC)CC(=O)O
InChIInChI=1S/C32H64O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-30(3)31(29-32(33)34)28-26-24-22-20-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,33,34)
InChIKeyHQKSCTPYCVQMAL-UHFFFAOYSA-N
XLogP11.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds28
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.86
LogP ≤ 511.51
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

3,4-dibutyloctadecanoic acid
CID 91161686
(3R)-3-(difluoromethyl)undecanoic acid
CID 11276405
16-ethyl-17-methyldotriacontanoic acid
CID 87097319
8-ethyl-9-methylhexadecanoic acid
CID 22136884
(3S,4S)-3,4,8-trimethylhexadecanoic acid
CID 118342315
8-methyl-7-pentylhexadecane
CID 123739023
3-hydroxy-4-methylnonanoic acid
CID 118395332
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
3-propan-2-ylhenicos-12-enoic acid
CID 54379692
11-butyl-12-methyldocosane
CID 151619606
9-butyl-10-methyloctadecane
CID 174796911

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-tridecyloctadecanoic acid?
The IUPAC name of 4-methyl-3-tridecyloctadecanoic acid (CID 57002695) is 4-methyl-3-tridecyloctadecanoic acid.
What is the SMILES notation for 4-methyl-3-tridecyloctadecanoic acid?
The canonical SMILES for 4-methyl-3-tridecyloctadecanoic acid is CCCCCCCCCCCCCCC(C)C(CCCCCCCCCCCCC)CC(=O)O.
What is the InChIKey of 4-methyl-3-tridecyloctadecanoic acid?
The InChIKey is HQKSCTPYCVQMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64O2/c1-4-6-8-10-12-14-16-18-19-21-23-25-27-30(3)31(29-32(33)34)28-26-24-22-20-17-15-13-11-9-7-5-2/h30-31H,4-29H2,1-3H3,(H,33,34).
What are the key properties of 4-methyl-3-tridecyloctadecanoic acid?
4-methyl-3-tridecyloctadecanoic acid has a molecular weight of 480.86 g/mol, XLogP of 11.51, 28 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-tridecyloctadecanoic acid is sourced from PubChem (CID 57002695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).