2-(2-methylprop-2-enylidene)propanedioic acid

C7H8O4 — CID 87996037

IUPAC2-(2-methylprop-2-enylidene)propanedioic acid
SMILESC=C(C)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-4(2)3-5(6(8)9)7(10)11/h3H,1H2,2H3,(H,8,9)(H,10,11)
InChIKeyICOXBIBTZBLOKD-UHFFFAOYSA-N
MW156.14 g/mol
LogP0.66
Rot. Bonds3

About 2-(2-methylprop-2-enylidene)propanedioic acid

2-(2-methylprop-2-enylidene)propanedioic acid (PubChem CID 87996037) has the molecular formula C7H8O4 and a molecular weight of 156.14 g/mol. Its IUPAC name is 2-(2-methylprop-2-enylidene)propanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enylidene)propanedioic acid
PubChem CID87996037
Molecular FormulaC7H8O4
Molecular Weight156.14 g/mol
Exact Mass156.04
IUPAC Name2-(2-methylprop-2-enylidene)propanedioic acid
SMILESC=C(C)C=C(C(=O)O)C(=O)O
InChIInChI=1S/C7H8O4/c1-4(2)3-5(6(8)9)7(10)11/h3H,1H2,2H3,(H,8,9)(H,10,11)
InChIKeyICOXBIBTZBLOKD-UHFFFAOYSA-N
XLogP0.66
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enylidene)propanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enylidene)propanedioic acid (CID 87996037) is 2-(2-methylprop-2-enylidene)propanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enylidene)propanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enylidene)propanedioic acid is C=C(C)C=C(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enylidene)propanedioic acid?
The InChIKey is ICOXBIBTZBLOKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O4/c1-4(2)3-5(6(8)9)7(10)11/h3H,1H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-methylprop-2-enylidene)propanedioic acid?
2-(2-methylprop-2-enylidene)propanedioic acid has a molecular weight of 156.14 g/mol, XLogP of 0.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enylidene)propanedioic acid is sourced from PubChem (CID 87996037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).