but-2-enedioic acid;2-methylidenepropanedioic acid

C8H8O8 — CID 173436126

IUPACbut-2-enedioic acid;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/2C4H4O4/c1-2(3(5)6)4(7)8;5-3(6)1-2-4(7)8/h1H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)
InChIKeyXCQQNPPEWCGGDF-UHFFFAOYSA-N
MW232.14 g/mol
LogP-0.58
Rot. Bonds4

About but-2-enedioic acid;2-methylidenepropanedioic acid

but-2-enedioic acid;2-methylidenepropanedioic acid (PubChem CID 173436126) has the molecular formula C8H8O8 and a molecular weight of 232.14 g/mol. Its IUPAC name is but-2-enedioic acid;2-methylidenepropanedioic acid.

Molecular Properties

Compound Namebut-2-enedioic acid;2-methylidenepropanedioic acid
PubChem CID173436126
Molecular FormulaC8H8O8
Molecular Weight232.14 g/mol
Exact Mass232.02
IUPAC Namebut-2-enedioic acid;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/2C4H4O4/c1-2(3(5)6)4(7)8;5-3(6)1-2-4(7)8/h1H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8)
InChIKeyXCQQNPPEWCGGDF-UHFFFAOYSA-N
XLogP-0.58
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.14
LogP ≤ 5-0.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze but-2-enedioic acid;2-methylidenepropanedioic 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 but-2-enedioic acid;2-methylidenepropanedioic acid?
The IUPAC name of but-2-enedioic acid;2-methylidenepropanedioic acid (CID 173436126) is but-2-enedioic acid;2-methylidenepropanedioic acid.
What is the SMILES notation for but-2-enedioic acid;2-methylidenepropanedioic acid?
The canonical SMILES for but-2-enedioic acid;2-methylidenepropanedioic acid is C=C(C(=O)O)C(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;2-methylidenepropanedioic acid?
The InChIKey is XCQQNPPEWCGGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C4H4O4/c1-2(3(5)6)4(7)8;5-3(6)1-2-4(7)8/h1H2,(H,5,6)(H,7,8);1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;2-methylidenepropanedioic acid?
but-2-enedioic acid;2-methylidenepropanedioic acid has a molecular weight of 232.14 g/mol, XLogP of -0.58, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;2-methylidenepropanedioic acid is sourced from PubChem (CID 173436126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).