19-methylheptatriacontanedioic acid

C38H74O4 — CID 141009772

IUPAC19-methylheptatriacontanedioic acid
SMILESCC(CCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-36(32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-37(39)40)33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-38(41)42/h36H,2-35H2,1H3,(H,39,40)(H,41,42)
InChIKeyLRQDAFGKYBPJRO-UHFFFAOYSA-N
MW595.01 g/mol
LogP13.06
Rot. Bonds36

About 19-methylheptatriacontanedioic acid

19-methylheptatriacontanedioic acid (PubChem CID 141009772) has the molecular formula C38H74O4 and a molecular weight of 595.01 g/mol. Its IUPAC name is 19-methylheptatriacontanedioic acid.

Molecular Properties

Compound Name19-methylheptatriacontanedioic acid
PubChem CID141009772
Molecular FormulaC38H74O4
Molecular Weight595.01 g/mol
Exact Mass594.56
IUPAC Name19-methylheptatriacontanedioic acid
SMILESCC(CCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCC(=O)O
InChIInChI=1S/C38H74O4/c1-36(32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-37(39)40)33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-38(41)42/h36H,2-35H2,1H3,(H,39,40)(H,41,42)
InChIKeyLRQDAFGKYBPJRO-UHFFFAOYSA-N
XLogP13.06
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds36
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.01
LogP ≤ 513.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
12,17-dimethyloctadecanoic acid
CID 123475021
(11S)-11-methylhexadecanoic acid
CID 162980930
8-methylhexadecanoic acid
CID 5312298
11-methylnonadecanoic acid
CID 52921772
7-methyloctadecanoic acid;8-methyloctadecanoic acid
CID 157148422
8,12-dimethyltridecanoic acid
CID 101005175
12-methylicosanoic acid
CID 15736271
9-methylpentadecanoic acid
CID 22251894
(6S)-6-methyltetradecanoic acid
CID 95858653
11,15-dimethylhexadecanoic acid
CID 5282701
11-hydroxy-8-methylundecanoic acid
CID 87789890

Frequently Asked Questions

What is the IUPAC name of 19-methylheptatriacontanedioic acid?
The IUPAC name of 19-methylheptatriacontanedioic acid (CID 141009772) is 19-methylheptatriacontanedioic acid.
What is the SMILES notation for 19-methylheptatriacontanedioic acid?
The canonical SMILES for 19-methylheptatriacontanedioic acid is CC(CCCCCCCCCCCCCCCCCC(=O)O)CCCCCCCCCCCCCCCCCC(=O)O.
What is the InChIKey of 19-methylheptatriacontanedioic acid?
The InChIKey is LRQDAFGKYBPJRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74O4/c1-36(32-28-24-20-16-12-8-4-2-6-10-14-18-22-26-30-34-37(39)40)33-29-25-21-17-13-9-5-3-7-11-15-19-23-27-31-35-38(41)42/h36H,2-35H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 19-methylheptatriacontanedioic acid?
19-methylheptatriacontanedioic acid has a molecular weight of 595.01 g/mol, XLogP of 13.06, 36 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 19-methylheptatriacontanedioic acid is sourced from PubChem (CID 141009772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).