2-(3-oxoprop-2-enyl)but-2-enedioic acid

C7H6O5 — CID 91102033

IUPAC2-(3-oxoprop-2-enyl)but-2-enedioic acid
SMILESO=C=CCC(=CC(=O)O)C(=O)O
InChIInChI=1S/C7H6O5/c8-3-1-2-5(7(11)12)4-6(9)10/h1,4H,2H2,(H,9,10)(H,11,12)
InChIKeyGSUPVNDVEAVTOP-UHFFFAOYSA-N
MW170.12 g/mol
LogP-0.14
Rot. Bonds4

About 2-(3-oxoprop-2-enyl)but-2-enedioic acid

2-(3-oxoprop-2-enyl)but-2-enedioic acid (PubChem CID 91102033) has the molecular formula C7H6O5 and a molecular weight of 170.12 g/mol. Its IUPAC name is 2-(3-oxoprop-2-enyl)but-2-enedioic acid.

Molecular Properties

Compound Name2-(3-oxoprop-2-enyl)but-2-enedioic acid
PubChem CID91102033
Molecular FormulaC7H6O5
Molecular Weight170.12 g/mol
Exact Mass170.02
IUPAC Name2-(3-oxoprop-2-enyl)but-2-enedioic acid
SMILESO=C=CCC(=CC(=O)O)C(=O)O
InChIInChI=1S/C7H6O5/c8-3-1-2-5(7(11)12)4-6(9)10/h1,4H,2H2,(H,9,10)(H,11,12)
InChIKeyGSUPVNDVEAVTOP-UHFFFAOYSA-N
XLogP-0.14
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.12
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ketene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(3-oxoprop-2-enyl)but-2-enedioic 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

azane;(Z)-2-(hydroxymethyl)but-2-enedioic acid
CID 173371480
2-but-3-ynylbut-2-enedioic acid
CID 54269850
(Z)-2-(2-bromoethyl)but-2-enedioic acid
CID 19955329
(Z)-but-2-enedioic acid;(Z)-2-ethylbut-2-enedioic acid
CID 134261232
2-(sulfomethyl)but-2-enedioic acid
CID 57117469
(Z)-2-butylbut-2-enedioic acid;hydrate
CID 174840725
pent-2-enedioic acid;prop-1-ene-1,2,3-tricarboxylic acid
CID 175202783
(Z)-2-decylbut-2-enedioic acid
CID 18386424
(Z)-2-[(2-methylpropan-2-yl)oxymethyl]but-2-enedioic acid
CID 150717548
(E)-2-(3-trimethylsilylpropyl)but-2-enedioic acid
CID 87533904
(E)-2-(4-methylpentyl)but-2-enedioic acid
CID 88826565
(E)-2-[tri(propan-2-yl)silylmethyl]but-2-enedioic acid
CID 87789572

Frequently Asked Questions

What is the IUPAC name of 2-(3-oxoprop-2-enyl)but-2-enedioic acid?
The IUPAC name of 2-(3-oxoprop-2-enyl)but-2-enedioic acid (CID 91102033) is 2-(3-oxoprop-2-enyl)but-2-enedioic acid.
What is the SMILES notation for 2-(3-oxoprop-2-enyl)but-2-enedioic acid?
The canonical SMILES for 2-(3-oxoprop-2-enyl)but-2-enedioic acid is O=C=CCC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-(3-oxoprop-2-enyl)but-2-enedioic acid?
The InChIKey is GSUPVNDVEAVTOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O5/c8-3-1-2-5(7(11)12)4-6(9)10/h1,4H,2H2,(H,9,10)(H,11,12).
What are the key properties of 2-(3-oxoprop-2-enyl)but-2-enedioic acid?
2-(3-oxoprop-2-enyl)but-2-enedioic acid has a molecular weight of 170.12 g/mol, XLogP of -0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-oxoprop-2-enyl)but-2-enedioic acid is sourced from PubChem (CID 91102033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).