2-(2,5-dioxocyclohexyl)butanoic acid

C10H14O4 — CID 173392609

IUPAC2-(2,5-dioxocyclohexyl)butanoic acid
SMILESCCC(C(=O)O)C1CC(=O)CCC1=O
InChIInChI=1S/C10H14O4/c1-2-7(10(13)14)8-5-6(11)3-4-9(8)12/h7-8H,2-5H2,1H3,(H,13,14)
InChIKeyVDPZAGKEAKVDGG-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.04
Rot. Bonds3

About 2-(2,5-dioxocyclohexyl)butanoic acid

2-(2,5-dioxocyclohexyl)butanoic acid (PubChem CID 173392609) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-(2,5-dioxocyclohexyl)butanoic acid.

Molecular Properties

Compound Name2-(2,5-dioxocyclohexyl)butanoic acid
PubChem CID173392609
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name2-(2,5-dioxocyclohexyl)butanoic acid
SMILESCCC(C(=O)O)C1CC(=O)CCC1=O
InChIInChI=1S/C10H14O4/c1-2-7(10(13)14)8-5-6(11)3-4-9(8)12/h7-8H,2-5H2,1H3,(H,13,14)
InChIKeyVDPZAGKEAKVDGG-UHFFFAOYSA-N
XLogP1.04
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(2,5-dioxocyclohexyl)butanoic 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-(3-methylbutan-2-yl)cyclohexane-1,4-dione
CID 91499284
(2S)-2-[(1S)-5-hydroxy-2,3,4,5-tetrahydro-1H-inden-1-yl]butanoic acid
CID 67776596
3-(2,5-dioxocyclohexyl)propanoic acid
CID 13113743
2-cycloheptylbutanoic acid
CID 79007061
3-(2-ethylbutanoyl)cyclopentan-1-one
CID 79639128
CID 173256646
CID 173256646
ethyl 2-(4-oxocyclohexyl)butanoate
CID 121318109
2-(5-oxopyrrolidin-2-yl)butanamide
CID 90190478
2-(oxan-3-yl)butanoic acid
CID 82411862
2-[(1S)-1-hydroxypropyl]cyclohexan-1-one
CID 10749429
2-[(2R,6S)-2,6-dimethyloxan-4-yl]butanoic acid
CID 165463086
2-(3,3,5,5-tetramethylcyclohexyl)butanoic acid
CID 139912001

Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dioxocyclohexyl)butanoic acid?
The IUPAC name of 2-(2,5-dioxocyclohexyl)butanoic acid (CID 173392609) is 2-(2,5-dioxocyclohexyl)butanoic acid.
What is the SMILES notation for 2-(2,5-dioxocyclohexyl)butanoic acid?
The canonical SMILES for 2-(2,5-dioxocyclohexyl)butanoic acid is CCC(C(=O)O)C1CC(=O)CCC1=O.
What is the InChIKey of 2-(2,5-dioxocyclohexyl)butanoic acid?
The InChIKey is VDPZAGKEAKVDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-2-7(10(13)14)8-5-6(11)3-4-9(8)12/h7-8H,2-5H2,1H3,(H,13,14).
What are the key properties of 2-(2,5-dioxocyclohexyl)butanoic acid?
2-(2,5-dioxocyclohexyl)butanoic acid has a molecular weight of 198.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dioxocyclohexyl)butanoic acid is sourced from PubChem (CID 173392609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).