3-methylicosanedioic acid

C21H40O4 — CID 87117627

IUPAC3-methylicosanedioic acid
SMILESCC(CCCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C21H40O4/c1-19(18-21(24)25)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyIVHUUAOYYCXYAZ-UHFFFAOYSA-N
MW356.55 g/mol
LogP6.42
Rot. Bonds19

About 3-methylicosanedioic acid

3-methylicosanedioic acid (PubChem CID 87117627) has the molecular formula C21H40O4 and a molecular weight of 356.55 g/mol. Its IUPAC name is 3-methylicosanedioic acid.

Molecular Properties

Compound Name3-methylicosanedioic acid
PubChem CID87117627
Molecular FormulaC21H40O4
Molecular Weight356.55 g/mol
Exact Mass356.29
IUPAC Name3-methylicosanedioic acid
SMILESCC(CCCCCCCCCCCCCCCCC(=O)O)CC(=O)O
InChIInChI=1S/C21H40O4/c1-19(18-21(24)25)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25)
InChIKeyIVHUUAOYYCXYAZ-UHFFFAOYSA-N
XLogP6.42
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.55
LogP ≤ 56.42
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

(3R)-3-methyltetradecanedioic acid
CID 142577447
19-methylheptatriacontanedioic acid
CID 141009772
4-methylhexadecanedioic acid;dihydrochloride
CID 89463142
(3S)-3-methylhexadecanoic acid
CID 54227409
3-methylnonadecanoic acid
CID 13392624
12,17-dimethyloctadecanoic acid
CID 123475021
(18R)-18-methylicosanoic acid
CID 71587706
11-hydroxy-8-methylundecanoic acid
CID 87789890
(10R)-10-methylheptadecanoic acid
CID 124527302
(11S)-11-methylhexadecanoic acid
CID 162980930
11,15-dimethylhexadecanoic acid
CID 5282701
11-methylnonadecanoic acid
CID 52921772

Frequently Asked Questions

What is the IUPAC name of 3-methylicosanedioic acid?
The IUPAC name of 3-methylicosanedioic acid (CID 87117627) is 3-methylicosanedioic acid.
What is the SMILES notation for 3-methylicosanedioic acid?
The canonical SMILES for 3-methylicosanedioic acid is CC(CCCCCCCCCCCCCCCCC(=O)O)CC(=O)O.
What is the InChIKey of 3-methylicosanedioic acid?
The InChIKey is IVHUUAOYYCXYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O4/c1-19(18-21(24)25)16-14-12-10-8-6-4-2-3-5-7-9-11-13-15-17-20(22)23/h19H,2-18H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 3-methylicosanedioic acid?
3-methylicosanedioic acid has a molecular weight of 356.55 g/mol, XLogP of 6.42, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylicosanedioic acid is sourced from PubChem (CID 87117627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).