2-prop-2-enylbutanedioic acid

C7H10O4 — CID 11171122

IUPAC2-prop-2-enylbutanedioic acid
SMILESC=CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h2,5H,1,3-4H2,(H,8,9)(H,10,11)
InChIKeyOCXPJMSKLNNYLE-UHFFFAOYSA-N
MW158.15 g/mol
LogP0.74
Rot. Bonds5

About 2-prop-2-enylbutanedioic acid

2-prop-2-enylbutanedioic acid (PubChem CID 11171122) has the molecular formula C7H10O4 and a molecular weight of 158.15 g/mol. Its IUPAC name is 2-prop-2-enylbutanedioic acid.

Molecular Properties

Compound Name2-prop-2-enylbutanedioic acid
PubChem CID11171122
Molecular FormulaC7H10O4
Molecular Weight158.15 g/mol
Exact Mass158.06
IUPAC Name2-prop-2-enylbutanedioic acid
SMILESC=CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h2,5H,1,3-4H2,(H,8,9)(H,10,11)
InChIKeyOCXPJMSKLNNYLE-UHFFFAOYSA-N
XLogP0.74
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-prop-2-enylbutanedioic acid?
The IUPAC name of 2-prop-2-enylbutanedioic acid (CID 11171122) is 2-prop-2-enylbutanedioic acid.
What is the SMILES notation for 2-prop-2-enylbutanedioic acid?
The canonical SMILES for 2-prop-2-enylbutanedioic acid is C=CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-prop-2-enylbutanedioic acid?
The InChIKey is OCXPJMSKLNNYLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4/c1-2-3-5(7(10)11)4-6(8)9/h2,5H,1,3-4H2,(H,8,9)(H,10,11).
What are the key properties of 2-prop-2-enylbutanedioic acid?
2-prop-2-enylbutanedioic acid has a molecular weight of 158.15 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-prop-2-enylbutanedioic acid is sourced from PubChem (CID 11171122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).