2-methylbut-2-enedioic acid;2-methylpropanedioic acid

C9H12O8 — CID 158468998

IUPAC2-methylbut-2-enedioic acid;2-methylpropanedioic acid
SMILESCC(=CC(=O)O)C(=O)O.CC(C(=O)O)C(=O)O
InChIInChI=1S/C5H6O4.C4H6O4/c1-3(5(8)9)2-4(6)7;1-2(3(5)6)4(7)8/h2H,1H3,(H,6,7)(H,8,9);2H,1H3,(H,5,6)(H,7,8)
InChIKeyHGCPBTVHCUWEKA-UHFFFAOYSA-N
MW248.19 g/mol
LogP-0.11
Rot. Bonds4

About 2-methylbut-2-enedioic acid;2-methylpropanedioic acid

2-methylbut-2-enedioic acid;2-methylpropanedioic acid (PubChem CID 158468998) has the molecular formula C9H12O8 and a molecular weight of 248.19 g/mol. Its IUPAC name is 2-methylbut-2-enedioic acid;2-methylpropanedioic acid.

Molecular Properties

Compound Name2-methylbut-2-enedioic acid;2-methylpropanedioic acid
PubChem CID158468998
Molecular FormulaC9H12O8
Molecular Weight248.19 g/mol
Exact Mass248.05
IUPAC Name2-methylbut-2-enedioic acid;2-methylpropanedioic acid
SMILESCC(=CC(=O)O)C(=O)O.CC(C(=O)O)C(=O)O
InChIInChI=1S/C5H6O4.C4H6O4/c1-3(5(8)9)2-4(6)7;1-2(3(5)6)4(7)8/h2H,1H3,(H,6,7)(H,8,9);2H,1H3,(H,5,6)(H,7,8)
InChIKeyHGCPBTVHCUWEKA-UHFFFAOYSA-N
XLogP-0.11
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-0.11
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'}

Analyze 2-methylbut-2-enedioic acid;2-methylpropanedioic 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 2-methylbut-2-enedioic acid;2-methylpropanedioic acid?
The IUPAC name of 2-methylbut-2-enedioic acid;2-methylpropanedioic acid (CID 158468998) is 2-methylbut-2-enedioic acid;2-methylpropanedioic acid.
What is the SMILES notation for 2-methylbut-2-enedioic acid;2-methylpropanedioic acid?
The canonical SMILES for 2-methylbut-2-enedioic acid;2-methylpropanedioic acid is CC(=CC(=O)O)C(=O)O.CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-methylbut-2-enedioic acid;2-methylpropanedioic acid?
The InChIKey is HGCPBTVHCUWEKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H6O4/c1-3(5(8)9)2-4(6)7;1-2(3(5)6)4(7)8/h2H,1H3,(H,6,7)(H,8,9);2H,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-methylbut-2-enedioic acid;2-methylpropanedioic acid?
2-methylbut-2-enedioic acid;2-methylpropanedioic acid has a molecular weight of 248.19 g/mol, XLogP of -0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbut-2-enedioic acid;2-methylpropanedioic acid is sourced from PubChem (CID 158468998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).