2-tert-butylicosanedioic acid

C24H46O4 — CID 138542827

IUPAC2-tert-butylicosanedioic acid
SMILESCC(C)(C)C(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46O4/c1-24(2,3)21(23(27)28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(25)26/h21H,4-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyINLXGOLNUBXRLS-UHFFFAOYSA-N
MW398.63 g/mol
LogP7.45
Rot. Bonds19

About 2-tert-butylicosanedioic acid

2-tert-butylicosanedioic acid (PubChem CID 138542827) has the molecular formula C24H46O4 and a molecular weight of 398.63 g/mol. Its IUPAC name is 2-tert-butylicosanedioic acid.

Molecular Properties

Compound Name2-tert-butylicosanedioic acid
PubChem CID138542827
Molecular FormulaC24H46O4
Molecular Weight398.63 g/mol
Exact Mass398.34
IUPAC Name2-tert-butylicosanedioic acid
SMILESCC(C)(C)C(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)O
InChIInChI=1S/C24H46O4/c1-24(2,3)21(23(27)28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(25)26/h21H,4-20H2,1-3H3,(H,25,26)(H,27,28)
InChIKeyINLXGOLNUBXRLS-UHFFFAOYSA-N
XLogP7.45
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.63
LogP ≤ 57.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-tert-butylicosanedioic 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-tert-butyl-11-iodoundecanoic acid
CID 88526895
2-tert-butyl-8-ethylnonanedioic acid
CID 175160152
hexadecane-1,6,7,16-tetracarboxylic acid
CID 90941074
henicosane-1,11,21-tricarboxylic acid
CID 12632759
2-(1,1-diaminoethyl)hexanedioic acid
CID 174466559
2-propan-2-ylheptadecanedioic acid;dihydrochloride
CID 89462936
2-tert-butyl-6-(methylamino)hexanoic acid
CID 87524878
7-tert-butyl-2,2-dimethyloctanedioic acid
CID 87586628
2-ethylhexadecanedioic acid
CID 88785674
6,12-diaminoheptadecanedioic acid
CID 23455605
2-butan-2-yloctanedioic acid
CID 54043997
2-methylhenicosanedioic acid
CID 21286141

Frequently Asked Questions

What is the IUPAC name of 2-tert-butylicosanedioic acid?
The IUPAC name of 2-tert-butylicosanedioic acid (CID 138542827) is 2-tert-butylicosanedioic acid.
What is the SMILES notation for 2-tert-butylicosanedioic acid?
The canonical SMILES for 2-tert-butylicosanedioic acid is CC(C)(C)C(CCCCCCCCCCCCCCCCCC(=O)O)C(=O)O.
What is the InChIKey of 2-tert-butylicosanedioic acid?
The InChIKey is INLXGOLNUBXRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O4/c1-24(2,3)21(23(27)28)19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-22(25)26/h21H,4-20H2,1-3H3,(H,25,26)(H,27,28).
What are the key properties of 2-tert-butylicosanedioic acid?
2-tert-butylicosanedioic acid has a molecular weight of 398.63 g/mol, XLogP of 7.45, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylicosanedioic acid is sourced from PubChem (CID 138542827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).