4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid

C12H10O6 — CID 170484358

IUPAC4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)CC=Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H10O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h1-2,4-6H,3H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyQSEJQVJIPNWFNK-UHFFFAOYSA-N
MW250.21 g/mol
LogP1.57
Rot. Bonds5

About 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid

4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid (PubChem CID 170484358) has the molecular formula C12H10O6 and a molecular weight of 250.21 g/mol. Its IUPAC name is 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
PubChem CID170484358
Molecular FormulaC12H10O6
Molecular Weight250.21 g/mol
Exact Mass250.05
IUPAC Name4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)CC=Cc1ccc(C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H10O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h1-2,4-6H,3H2,(H,13,14)(H,15,16)(H,17,18)
InChIKeyQSEJQVJIPNWFNK-UHFFFAOYSA-N
XLogP1.57
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
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

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Related Compounds

4-(3-hydroxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 169454037
4-[2-(2,4-dicarboxyphenyl)ethenyl]benzene-1,3-dicarboxylic acid
CID 141181018
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
CID 170483830
4-(hydroxyiminomethyl)benzene-1,3-dicarboxylic acid
CID 143094529
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
2-(4-aminobut-1-enyl)terephthalic acid
CID 170487722
2-(4-sulfanylbut-1-enyl)terephthalic acid
CID 170479147
2-(3-hydroxyprop-1-enyl)-5-methylbenzoic acid
CID 169453554
5-amino-2-(3-aminoprop-1-enyl)benzoic acid
CID 169463944
3-bromo-4-(3-bromoprop-1-enyl)benzoic acid
CID 169476518
3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
CID 170484118

Frequently Asked Questions

What is the IUPAC name of 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid (CID 170484358) is 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid is O=C(O)CC=Cc1ccc(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid?
The InChIKey is QSEJQVJIPNWFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O6/c13-10(14)3-1-2-7-4-5-8(11(15)16)6-9(7)12(17)18/h1-2,4-6H,3H2,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid?
4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid has a molecular weight of 250.21 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 170484358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).