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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Related Compounds

3-(2-formylphenyl)-2-methylprop-2-enoic acid
CID 54486948
[2-[(E)-2-carboxyprop-1-enyl]phenyl]-methylazanium;ethane
CID 156805282
(E)-3-(3-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoic acid
CID 139788872
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
(E)-3-(2-ethylphenyl)-2-methylprop-2-enoic acid
CID 19101070
(E)-3-(3-chloro-2-fluorophenyl)-2-methylprop-2-enoic acid
CID 122235620
2-methylbut-2-enedioic acid;phthalic acid
CID 67855060
(E)-3-anthracen-1-yl-2-methylprop-2-enoic acid
CID 22062621
4-acetylbenzene-1,2,3-tricarboxylic acid
CID 57156687
3-[(E)-2-cyano-3-oxo-3-propoxyprop-1-enyl]phthalic acid
CID 139578020
sodium 2,3-dicarboxybenzoate
CID 166682302

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).