5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid

C12H12O5 — CID 67786096

IUPAC5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
SMILESCC(=CCc1ccc(O)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H12O5/c1-7(11(14)15)2-3-8-4-5-10(13)9(6-8)12(16)17/h2,4-6,13H,3H2,1H3,(H,14,15)(H,16,17)
InChIKeyTVXCZBXNIMJSND-UHFFFAOYSA-N
MW236.22 g/mol
LogP1.66
Rot. Bonds4

About 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid

5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid (PubChem CID 67786096) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid.

Molecular Properties

Compound Name5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
PubChem CID67786096
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Name5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid
SMILESCC(=CCc1ccc(O)c(C(=O)O)c1)C(=O)O
InChIInChI=1S/C12H12O5/c1-7(11(14)15)2-3-8-4-5-10(13)9(6-8)12(16)17/h2,4-6,13H,3H2,1H3,(H,14,15)(H,16,17)
InChIKeyTVXCZBXNIMJSND-UHFFFAOYSA-N
XLogP1.66
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 51.66
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

2-hydroxy-5-(2-oxopropyl)benzoic acid
CID 24721592
(E)-4-(3,4-dihydroxyphenyl)-2-methylbut-2-enamide
CID 66659236
2-hydroxy-5-(hydroxymethyl)benzoic acid;hydrate
CID 143701810
(E)-2-methyl-4-pyridin-4-ylbut-2-enoic acid
CID 70254138
5-(ethylsulfanylmethyl)-2-hydroxybenzoic acid
CID 117222104
5-[(3,4-ditert-butylphenyl)methyl]-2-hydroxybenzoic acid
CID 57308275
2-hydroxy-5-(sulfomethyl)benzoic acid
CID 87910022
(E)-2-methyl-4-(4-nitrophenyl)but-2-enoic acid
CID 67100204
2,5-dihydroxybenzoic acid;methanol
CID 174970806
2-hydroxy-5-[(Z)-octadec-9-enyl]benzoic acid
CID 67602117
2-hydroxy-5-(10-methylundecyl)benzoic acid
CID 22256247
5-[(2S)-2-amino-2-carboxypropyl]-2-hydroxybenzoic acid;dihydrate;hydrochloride
CID 70604204

Frequently Asked Questions

What is the IUPAC name of 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid?
The IUPAC name of 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid (CID 67786096) is 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid.
What is the SMILES notation for 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid?
The canonical SMILES for 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid is CC(=CCc1ccc(O)c(C(=O)O)c1)C(=O)O.
What is the InChIKey of 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid?
The InChIKey is TVXCZBXNIMJSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5/c1-7(11(14)15)2-3-8-4-5-10(13)9(6-8)12(16)17/h2,4-6,13H,3H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid?
5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid has a molecular weight of 236.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-carboxybut-2-enyl)-2-hydroxybenzoic acid is sourced from PubChem (CID 67786096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).