3-(2-carboxyprop-1-enyl)phthalic acid

C12H10O6 — CID 66924424

IUPAC3-(2-carboxyprop-1-enyl)phthalic acid
SMILESCC(=Cc1cccc(C(=O)O)c1C(=O)O)C(=O)O
InChIInChI=1S/C12H10O6/c1-6(10(13)14)5-7-3-2-4-8(11(15)16)9(7)12(17)18/h2-5H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyTUZRMLAISOVHLD-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.57
Rot. Bonds4

About 3-(2-carboxyprop-1-enyl)phthalic acid

3-(2-carboxyprop-1-enyl)phthalic acid (PubChem CID 66924424) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 3-(2-carboxyprop-1-enyl)phthalic acid.

Molecular Properties

Compound Name3-(2-carboxyprop-1-enyl)phthalic acid
PubChem CID66924424
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name3-(2-carboxyprop-1-enyl)phthalic acid
SMILESCC(=Cc1cccc(C(=O)O)c1C(=O)O)C(=O)O
InChIInChI=1S/C12H10O6/c1-6(10(13)14)5-7-3-2-4-8(11(15)16)9(7)12(17)18/h2-5H,1H3,(H,13,14)(H,15,16)(H,17,18)
InChIKeyTUZRMLAISOVHLD-UHFFFAOYSA-N
XLogP1.57
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-carboxyprop-1-enyl)phthalic acid?
The IUPAC name of 3-(2-carboxyprop-1-enyl)phthalic acid (CID 66924424) is 3-(2-carboxyprop-1-enyl)phthalic acid.
What is the SMILES notation for 3-(2-carboxyprop-1-enyl)phthalic acid?
The canonical SMILES for 3-(2-carboxyprop-1-enyl)phthalic acid is CC(=Cc1cccc(C(=O)O)c1C(=O)O)C(=O)O.
What is the InChIKey of 3-(2-carboxyprop-1-enyl)phthalic acid?
The InChIKey is TUZRMLAISOVHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c1-6(10(13)14)5-7-3-2-4-8(11(15)16)9(7)12(17)18/h2-5H,1H3,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 3-(2-carboxyprop-1-enyl)phthalic acid?
3-(2-carboxyprop-1-enyl)phthalic acid has a molecular weight of 250.21 g/mol, XLogP of 1.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxyprop-1-enyl)phthalic acid is sourced from PubChem (CID 66924424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).