2-(2-methylprop-2-enyl)propanedioic acid

C7H10O4 — CID 12545382

IUPAC2-(2-methylprop-2-enyl)propanedioic acid
SMILESC=C(C)CC(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(2)3-5(6(8)9)7(10)11/h5H,1,3H2,2H3,(H,8,9)(H,10,11)
InChIKeyCKGYZAHJNHOJPJ-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.74
Rot. Bonds4

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

2-(2-methylprop-2-enyl)propanedioic acid (PubChem CID 12545382) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)propanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)propanedioic acid
PubChem CID12545382
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-(2-methylprop-2-enyl)propanedioic acid
SMILESC=C(C)CC(C(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-4(2)3-5(6(8)9)7(10)11/h5H,1,3H2,2H3,(H,8,9)(H,10,11)
InChIKeyCKGYZAHJNHOJPJ-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.15
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)propanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enyl)propanedioic acid (CID 12545382) is 2-(2-methylprop-2-enyl)propanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enyl)propanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enyl)propanedioic acid is C=C(C)CC(C(=O)O)C(=O)O.
What is the InChIKey of 2-(2-methylprop-2-enyl)propanedioic acid?
The InChIKey is CKGYZAHJNHOJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-4(2)3-5(6(8)9)7(10)11/h5H,1,3H2,2H3,(H,8,9)(H,10,11).
What are the key properties of 2-(2-methylprop-2-enyl)propanedioic acid?
2-(2-methylprop-2-enyl)propanedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)propanedioic acid is sourced from PubChem (CID 12545382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).