2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid

C12H12O4 — CID 170483830

IUPAC2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
SMILESCc1ccc(C=CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H12O4/c1-8-5-6-9(3-2-4-11(13)14)10(7-8)12(15)16/h2-3,5-7H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyCLBHCSVCSIEKSR-UHFFFAOYSA-N
MW220.22 g/mol
LogP2.18
Rot. Bonds4

About 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid

2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid (PubChem CID 170483830) has the molecular formula C12H12O4 and a molecular weight of 220.22 g/mol. Its IUPAC name is 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
PubChem CID170483830
Molecular FormulaC12H12O4
Molecular Weight220.22 g/mol
Exact Mass220.07
IUPAC Name2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid
SMILESCc1ccc(C=CCC(=O)O)c(C(=O)O)c1
InChIInChI=1S/C12H12O4/c1-8-5-6-9(3-2-4-11(13)14)10(7-8)12(15)16/h2-3,5-7H,4H2,1H3,(H,13,14)(H,15,16)
InChIKeyCLBHCSVCSIEKSR-UHFFFAOYSA-N
XLogP2.18
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-hydroxyprop-1-enyl)-5-methylbenzoic acid
CID 169453554
4-(3-carboxyprop-1-enyl)benzene-1,3-dicarboxylic acid
CID 170484358
5-methyl-2-(4-sulfanylbut-1-enyl)benzoic acid
CID 170478610
4-(2-hydroxy-5-methylphenyl)but-3-enoic acid
CID 170483189
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
2-(4-amino-4-oxobut-1-enyl)-4-methylbenzoic acid
CID 170798190
(E)-4-[2-(1-hydroxyhexyl)-4-methylphenyl]but-3-enoic acid
CID 44605342
4-(2,4-dihydroxyphenyl)but-3-enoic acid
CID 170483156
3-(3-carboxyprop-1-enyl)-2-methoxybenzoic acid
CID 170484118
2-(3-cyanoprop-1-enyl)-4-methylbenzoic acid
CID 170799967
3-amino-4-(3-carboxyprop-1-enyl)benzoic acid
CID 170483977
2-(4-ethoxy-4-oxobut-1-enyl)-5-(trifluoromethyl)benzoic acid
CID 170797046

Frequently Asked Questions

What is the IUPAC name of 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid?
The IUPAC name of 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid (CID 170483830) is 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid.
What is the SMILES notation for 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid?
The canonical SMILES for 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid is Cc1ccc(C=CCC(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid?
The InChIKey is CLBHCSVCSIEKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O4/c1-8-5-6-9(3-2-4-11(13)14)10(7-8)12(15)16/h2-3,5-7H,4H2,1H3,(H,13,14)(H,15,16).
What are the key properties of 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid?
2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid has a molecular weight of 220.22 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-carboxyprop-1-enyl)-5-methylbenzoic acid is sourced from PubChem (CID 170483830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).