2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid

C9H10O8 — CID 173290826

IUPAC2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C5H6O4.C4H4O4/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);1H2,(H,5,6)(H,7,8)
InChIKeyQSGNIOHURMPLSO-UHFFFAOYSA-N
MW246.17 g/mol
LogP-0.19
Rot. Bonds4

About 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid

2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid (PubChem CID 173290826) has the molecular formula C9H10O8 and a molecular weight of 246.17 g/mol. Its IUPAC name is 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid.

Molecular Properties

Compound Name2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid
PubChem CID173290826
Molecular FormulaC9H10O8
Molecular Weight246.17 g/mol
Exact Mass246.04
IUPAC Name2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid
SMILESC=C(C(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O
InChIInChI=1S/C5H6O4.C4H4O4/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);1H2,(H,5,6)(H,7,8)
InChIKeyQSGNIOHURMPLSO-UHFFFAOYSA-N
XLogP-0.19
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.17
LogP ≤ 5-0.19
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid?
The IUPAC name of 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid (CID 173290826) is 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid.
What is the SMILES notation for 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid?
The canonical SMILES for 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid is C=C(C(=O)O)C(=O)O.CC(=CC(=O)O)C(=O)O.
What is the InChIKey of 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid?
The InChIKey is QSGNIOHURMPLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O4.C4H4O4/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);1H2,(H,5,6)(H,7,8).
What are the key properties of 2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid?
2-methylbut-2-enedioic acid;2-methylidenepropanedioic acid has a molecular weight of 246.17 g/mol, XLogP of -0.19, 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-methylidenepropanedioic acid is sourced from PubChem (CID 173290826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).