2-pentan-2-ylpropanedioic acid

C8H14O4 — CID 11469359

IUPAC2-pentan-2-ylpropanedioic acid
SMILESCCCC(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-3-4-5(2)6(7(9)10)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyOITPUWHNBIFUJQ-UHFFFAOYSA-N
MW174.20 g/mol
LogP1.21
Rot. Bonds5

About 2-pentan-2-ylpropanedioic acid

2-pentan-2-ylpropanedioic acid (PubChem CID 11469359) has the molecular formula C8H14O4 and a molecular weight of 174.20 g/mol. Its IUPAC name is 2-pentan-2-ylpropanedioic acid.

Molecular Properties

Compound Name2-pentan-2-ylpropanedioic acid
PubChem CID11469359
Molecular FormulaC8H14O4
Molecular Weight174.20 g/mol
Exact Mass174.09
IUPAC Name2-pentan-2-ylpropanedioic acid
SMILESCCCC(C)C(C(=O)O)C(=O)O
InChIInChI=1S/C8H14O4/c1-3-4-5(2)6(7(9)10)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12)
InChIKeyOITPUWHNBIFUJQ-UHFFFAOYSA-N
XLogP1.21
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.20
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-pentan-2-ylpropanedioic 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-nonadecan-2-ylpropanedioic acid
CID 22179077
potassium;2-heptan-2-ylpropanedioic acid;hydride
CID 175224812
2-[(2R)-butan-2-yl]propanedioic acid
CID 51381327
(2R)-pentane-1,1,2-tricarboxylic acid
CID 54153831
2-[(1S)-1-aminobutyl]propanedioic acid
CID 118535919
2-(4-methylundecan-2-yl)propanedioic acid
CID 118536076
CID 159174397
CID 159174397
3-methyl-2-propylpentanoic acid
CID 54305821
2-ethoxycarbonyl-3-methylpentanoic acid
CID 53414267
CID 59967782
CID 59967782
5,7-diethyl-4,8-dimethylundecan-6-one
CID 139977052
3-hydroxy-4-methylheptan-2-one
CID 45085736

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylpropanedioic acid?
The IUPAC name of 2-pentan-2-ylpropanedioic acid (CID 11469359) is 2-pentan-2-ylpropanedioic acid.
What is the SMILES notation for 2-pentan-2-ylpropanedioic acid?
The canonical SMILES for 2-pentan-2-ylpropanedioic acid is CCCC(C)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-pentan-2-ylpropanedioic acid?
The InChIKey is OITPUWHNBIFUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4/c1-3-4-5(2)6(7(9)10)8(11)12/h5-6H,3-4H2,1-2H3,(H,9,10)(H,11,12).
What are the key properties of 2-pentan-2-ylpropanedioic acid?
2-pentan-2-ylpropanedioic acid has a molecular weight of 174.20 g/mol, XLogP of 1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-2-ylpropanedioic acid is sourced from PubChem (CID 11469359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).