2-ethenylbut-2-enedioic acid

C6H6O4 — CID 54086749

IUPAC2-ethenylbut-2-enedioic acid
SMILESC=CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O4/c1-2-4(6(9)10)3-5(7)8/h2-3H,1H2,(H,7,8)(H,9,10)
InChIKeyMRAKLTZPBIBWFH-UHFFFAOYSA-N
MW142.11 g/mol
LogP0.27
Rot. Bonds3

About 2-ethenylbut-2-enedioic acid

2-ethenylbut-2-enedioic acid (PubChem CID 54086749) has the molecular formula C6H6O4 and a molecular weight of 142.11 g/mol. Its IUPAC name is 2-ethenylbut-2-enedioic acid.

Molecular Properties

Compound Name2-ethenylbut-2-enedioic acid
PubChem CID54086749
Molecular FormulaC6H6O4
Molecular Weight142.11 g/mol
Exact Mass142.03
IUPAC Name2-ethenylbut-2-enedioic acid
SMILESC=CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C6H6O4/c1-2-4(6(9)10)3-5(7)8/h2-3H,1H2,(H,7,8)(H,9,10)
InChIKeyMRAKLTZPBIBWFH-UHFFFAOYSA-N
XLogP0.27
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.11
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-ethenylbut-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

2-ethenylbut-2-enedioic acid;ethyl carbamate
CID 173418568
(2E,4Z)-2-ethenylhepta-2,4,6-trienoic acid
CID 129259251
2-prop-1-enylbut-2-enedioic acid
CID 57025345
prop-2-enoic acid;hydrochloride
CID 22354205
Acrylic acid potassium salt
CID 87124626
cerium;bis(prop-2-enoic acid)
CID 169316659
iron(2+);prop-2-enoic acid
CID 10290804
bis(prop-2-enoic acid);hydrochloride
CID 88811054
CID 87061462
CID 87061462
prop-2-enoic acid;hexahydrate
CID 172682107
azane;prop-2-enoic acid
CID 173158019
lutetium;tris(prop-2-enoic acid)
CID 168865611

Frequently Asked Questions

What is the IUPAC name of 2-ethenylbut-2-enedioic acid?
The IUPAC name of 2-ethenylbut-2-enedioic acid (CID 54086749) is 2-ethenylbut-2-enedioic acid.
What is the SMILES notation for 2-ethenylbut-2-enedioic acid?
The canonical SMILES for 2-ethenylbut-2-enedioic acid is C=CC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-ethenylbut-2-enedioic acid?
The InChIKey is MRAKLTZPBIBWFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6O4/c1-2-4(6(9)10)3-5(7)8/h2-3H,1H2,(H,7,8)(H,9,10).
What are the key properties of 2-ethenylbut-2-enedioic acid?
2-ethenylbut-2-enedioic acid has a molecular weight of 142.11 g/mol, XLogP of 0.27, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethenylbut-2-enedioic acid is sourced from PubChem (CID 54086749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).