2,2-dimethylicosanedioic acid

C22H42O4 — CID 87760954

IUPAC2,2-dimethylicosanedioic acid
SMILESCC(C)(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-22(2,21(25)26)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23)24/h3-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXNPQQOIJPDOCIH-UHFFFAOYSA-N
MW370.57 g/mol
LogP6.81
Rot. Bonds19

About 2,2-dimethylicosanedioic acid

2,2-dimethylicosanedioic acid (PubChem CID 87760954) has the molecular formula C22H42O4 and a molecular weight of 370.57 g/mol. Its IUPAC name is 2,2-dimethylicosanedioic acid.

Molecular Properties

Compound Name2,2-dimethylicosanedioic acid
PubChem CID87760954
Molecular FormulaC22H42O4
Molecular Weight370.57 g/mol
Exact Mass370.31
IUPAC Name2,2-dimethylicosanedioic acid
SMILESCC(C)(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C22H42O4/c1-22(2,21(25)26)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23)24/h3-19H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyXNPQQOIJPDOCIH-UHFFFAOYSA-N
XLogP6.81
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 ≤ 56.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,2-dimethylicosanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-dimethyloctanedioic acid
CID 21225473
bicyclo[2.2.0]hexane;2,2-dimethylhexanedioic acid
CID 66701484
9-methoxy-8,8-dimethyl-9-oxononanoic acid
CID 156679792
6,6-dimethylheptanoic acid;8,8-dimethylnonanoic acid;zinc
CID 56844104
14-hydroxy-14-methylpentadecanoic acid
CID 548142
7,7-dimethyloctanoic acid;hafnium
CID 174685338
7,7-dimethyloctanoic acid;mercury
CID 159526990
6,6-dimethylheptanoic acid;7,7-dimethyloctanoic acid;iron
CID 56841408
2,2-dimethyldocosanoic acid
CID 23471202
cerium;6,6-dimethylheptanoic acid;bis(8,8-dimethylnonanoic acid)
CID 56844010
alumane;7,7-dimethyloctanoic acid
CID 174339298
7,7-dimethyloctanoic acid;platinum
CID 174840120

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylicosanedioic acid?
The IUPAC name of 2,2-dimethylicosanedioic acid (CID 87760954) is 2,2-dimethylicosanedioic acid.
What is the SMILES notation for 2,2-dimethylicosanedioic acid?
The canonical SMILES for 2,2-dimethylicosanedioic acid is CC(C)(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2,2-dimethylicosanedioic acid?
The InChIKey is XNPQQOIJPDOCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4/c1-22(2,21(25)26)19-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-18-20(23)24/h3-19H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 2,2-dimethylicosanedioic acid?
2,2-dimethylicosanedioic acid has a molecular weight of 370.57 g/mol, XLogP of 6.81, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylicosanedioic acid is sourced from PubChem (CID 87760954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).