3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid

C10H10O4 — CID 19024581

IUPAC3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid
SMILESC=C1CC=C(CCC(=O)O)C(=O)C1=O
InChIInChI=1S/C10H10O4/c1-6-2-3-7(4-5-8(11)12)10(14)9(6)13/h3H,1-2,4-5H2,(H,11,12)
InChIKeyTWBNPNOSLLYEJM-UHFFFAOYSA-N
MW194.19 g/mol
LogP0.88
Rot. Bonds3

About 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid

3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid (PubChem CID 19024581) has the molecular formula C10H10O4 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid
PubChem CID19024581
Molecular FormulaC10H10O4
Molecular Weight194.19 g/mol
Exact Mass194.06
IUPAC Name3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid
SMILESC=C1CC=C(CCC(=O)O)C(=O)C1=O
InChIInChI=1S/C10H10O4/c1-6-2-3-7(4-5-8(11)12)10(14)9(6)13/h3H,1-2,4-5H2,(H,11,12)
InChIKeyTWBNPNOSLLYEJM-UHFFFAOYSA-N
XLogP0.88
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)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-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid?
The IUPAC name of 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid (CID 19024581) is 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid.
What is the SMILES notation for 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid?
The canonical SMILES for 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid is C=C1CC=C(CCC(=O)O)C(=O)C1=O.
What is the InChIKey of 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid?
The InChIKey is TWBNPNOSLLYEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10O4/c1-6-2-3-7(4-5-8(11)12)10(14)9(6)13/h3H,1-2,4-5H2,(H,11,12).
What are the key properties of 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid?
3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid has a molecular weight of 194.19 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylidene-5,6-dioxocyclohexen-1-yl)propanoic acid is sourced from PubChem (CID 19024581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).