(18R)-18-methylicosanoic acid

C21H42O2 — CID 71587706

IUPAC(18R)-18-methylicosanoic acid
SMILESCC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)/t20-/m1/s1
InChIKeyWSRCOZWDQPJAQT-HXUWFJFHSA-N
MW326.57 g/mol
LogP7.36
Rot. Bonds18

About (18R)-18-methylicosanoic acid

(18R)-18-methylicosanoic acid (PubChem CID 71587706) has the molecular formula C21H42O2 and a molecular weight of 326.57 g/mol. Its IUPAC name is (18R)-18-methylicosanoic acid.

Molecular Properties

Compound Name(18R)-18-methylicosanoic acid
PubChem CID71587706
Molecular FormulaC21H42O2
Molecular Weight326.57 g/mol
Exact Mass326.32
IUPAC Name(18R)-18-methylicosanoic acid
SMILESCC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)/t20-/m1/s1
InChIKeyWSRCOZWDQPJAQT-HXUWFJFHSA-N
XLogP7.36
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.57
LogP ≤ 57.36
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

19-methylheptatriacontanedioic acid
CID 141009772
(Z,14S)-14-methylhexadec-9-enoic acid
CID 163004277
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(6S)-6-methyltetradecanoic acid
CID 95858653
(10R)-10-methylheptadecanoic acid
CID 124527302
9-methylhexadecanoic acid
CID 5312299
(16S)-16-methyloctadeca-5,9-dienoic acid
CID 162859481

Frequently Asked Questions

What is the IUPAC name of (18R)-18-methylicosanoic acid?
The IUPAC name of (18R)-18-methylicosanoic acid (CID 71587706) is (18R)-18-methylicosanoic acid.
What is the SMILES notation for (18R)-18-methylicosanoic acid?
The canonical SMILES for (18R)-18-methylicosanoic acid is CC[C@@H](C)CCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of (18R)-18-methylicosanoic acid?
The InChIKey is WSRCOZWDQPJAQT-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H42O2/c1-3-20(2)18-16-14-12-10-8-6-4-5-7-9-11-13-15-17-19-21(22)23/h20H,3-19H2,1-2H3,(H,22,23)/t20-/m1/s1.
What are the key properties of (18R)-18-methylicosanoic acid?
(18R)-18-methylicosanoic acid has a molecular weight of 326.57 g/mol, XLogP of 7.36, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (18R)-18-methylicosanoic acid is sourced from PubChem (CID 71587706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).