2-nonadecan-2-ylpropanedioic acid

C22H42O4 — CID 22179077

IUPAC2-nonadecan-2-ylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21(23)24)22(25)26/h19-20H,3-18H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIGDGXVGYQSXNLS-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.67
Rot. Bonds19

About 2-nonadecan-2-ylpropanedioic acid

2-nonadecan-2-ylpropanedioic acid (PubChem CID 22179077) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2-nonadecan-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-nonadecan-2-ylpropanedioic acid
PubChem CID22179077
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2-nonadecan-2-ylpropanedioic acid
SMILESCCCCCCCCCCCCCCCCCC(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21(23)24)22(25)26/h19-20H,3-18H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyIGDGXVGYQSXNLS-UHFFFAOYSA-N
XLogP6.67
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.57
LogP ≤ 56.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

potassium;2-heptan-2-ylpropanedioic acid;hydride
CID 175224812
2-(4-methylundecan-2-yl)propanedioic acid
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2-pentan-2-ylpropanedioic acid
CID 11469359
2-nonan-2-ylpropanedioyl dichloride
CID 22468236
2,9,10-trimethyloctadecanoic acid
CID 14298664
(2R)-2-hydroxy-3-methylundecanoic acid
CID 175805023
2,3,4-trimethyldecanoic acid
CID 150709082
(2R,3R,4S)-3-hydroxy-2,4-dimethyldecanoic acid
CID 135016059
heptane;2-methylheptadecanoic acid
CID 175511035
2-nonacosylpropanedioic acid
CID 19851286
2-octylpropanedioic acid
CID 12972
2-icosylpropanedioic acid
CID 11582738

Frequently Asked Questions

What is the IUPAC name of 2-nonadecan-2-ylpropanedioic acid?
The IUPAC name of 2-nonadecan-2-ylpropanedioic acid (CID 22179077) is 2-nonadecan-2-ylpropanedioic acid.
What is the SMILES notation for 2-nonadecan-2-ylpropanedioic acid?
The canonical SMILES for 2-nonadecan-2-ylpropanedioic acid is CCCCCCCCCCCCCCCCCC(C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-nonadecan-2-ylpropanedioic acid?
The InChIKey is IGDGXVGYQSXNLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(2)20(21(23)24)22(25)26/h19-20H,3-18H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2-nonadecan-2-ylpropanedioic acid?
2-nonadecan-2-ylpropanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.67, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nonadecan-2-ylpropanedioic acid is sourced from PubChem (CID 22179077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).