3-(2,5-dioxocyclohexyl)propanoic acid

C9H12O4 — CID 13113743

IUPAC3-(2,5-dioxocyclohexyl)propanoic acid
SMILESO=C(O)CCC1CC(=O)CCC1=O
InChIInChI=1S/C9H12O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h6H,1-5H2,(H,12,13)
InChIKeyLYRDTOBOTATOIF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.79
Rot. Bonds3

About 3-(2,5-dioxocyclohexyl)propanoic acid

3-(2,5-dioxocyclohexyl)propanoic acid (PubChem CID 13113743) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2,5-dioxocyclohexyl)propanoic acid.

Molecular Properties

Compound Name3-(2,5-dioxocyclohexyl)propanoic acid
PubChem CID13113743
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name3-(2,5-dioxocyclohexyl)propanoic acid
SMILESO=C(O)CCC1CC(=O)CCC1=O
InChIInChI=1S/C9H12O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h6H,1-5H2,(H,12,13)
InChIKeyLYRDTOBOTATOIF-UHFFFAOYSA-N
XLogP0.79
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(2,5-dioxocyclohexyl)propanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxocyclohexyl)propanoic acid?
The IUPAC name of 3-(2,5-dioxocyclohexyl)propanoic acid (CID 13113743) is 3-(2,5-dioxocyclohexyl)propanoic acid.
What is the SMILES notation for 3-(2,5-dioxocyclohexyl)propanoic acid?
The canonical SMILES for 3-(2,5-dioxocyclohexyl)propanoic acid is O=C(O)CCC1CC(=O)CCC1=O.
What is the InChIKey of 3-(2,5-dioxocyclohexyl)propanoic acid?
The InChIKey is LYRDTOBOTATOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c10-7-2-3-8(11)6(5-7)1-4-9(12)13/h6H,1-5H2,(H,12,13).
What are the key properties of 3-(2,5-dioxocyclohexyl)propanoic acid?
3-(2,5-dioxocyclohexyl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxocyclohexyl)propanoic acid is sourced from PubChem (CID 13113743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).