4-but-3-enyl-3-hydroxy-2-methylbenzoic acid

C12H14O3 — CID 134504200

IUPAC4-but-3-enyl-3-hydroxy-2-methylbenzoic acid
SMILESC=CCCc1ccc(C(=O)O)c(C)c1O
InChIInChI=1S/C12H14O3/c1-3-4-5-9-6-7-10(12(14)15)8(2)11(9)13/h3,6-7,13H,1,4-5H2,2H3,(H,14,15)
InChIKeyACGAPYCVPXAUQA-UHFFFAOYSA-N
MW206.24 g/mol
LogP2.52
Rot. Bonds4

About 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid

4-but-3-enyl-3-hydroxy-2-methylbenzoic acid (PubChem CID 134504200) has the molecular formula C12H14O3 and a molecular weight of 206.24 g/mol. Its IUPAC name is 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid.

Molecular Properties

Compound Name4-but-3-enyl-3-hydroxy-2-methylbenzoic acid
PubChem CID134504200
Molecular FormulaC12H14O3
Molecular Weight206.24 g/mol
Exact Mass206.09
IUPAC Name4-but-3-enyl-3-hydroxy-2-methylbenzoic acid
SMILESC=CCCc1ccc(C(=O)O)c(C)c1O
InChIInChI=1S/C12H14O3/c1-3-4-5-9-6-7-10(12(14)15)8(2)11(9)13/h3,6-7,13H,1,4-5H2,2H3,(H,14,15)
InChIKeyACGAPYCVPXAUQA-UHFFFAOYSA-N
XLogP2.52
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-2-methyl-4-prop-2-enylbenzoic acid
CID 90408616
3,4-dihydroxy-2-methylbenzoic acid
CID 10442073
7-but-3-enyl-2,3-dihydro-1-benzofuran-4-carboxylic acid
CID 146627320
2,3-dimethylterephthalic acid
CID 158313107
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
2-amino-3-hydroxy-4-propylbenzoic acid
CID 12532264
4-chloro-3-hydroxy-2-prop-2-enylbenzoic acid
CID 141207283
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
4-(chloromethyl)-3-fluoro-2-methylbenzoic acid
CID 165441855
3-but-3-enyl-4-methylphenol
CID 59165328
ethane;3-hydroxy-2-methylbenzoic acid;prop-1-ene
CID 143312363
4-ethenyl-2-methylbenzene-1,3-dicarboxylic acid
CID 139979105

Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid?
The IUPAC name of 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid (CID 134504200) is 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid.
What is the SMILES notation for 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid?
The canonical SMILES for 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid is C=CCCc1ccc(C(=O)O)c(C)c1O.
What is the InChIKey of 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid?
The InChIKey is ACGAPYCVPXAUQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O3/c1-3-4-5-9-6-7-10(12(14)15)8(2)11(9)13/h3,6-7,13H,1,4-5H2,2H3,(H,14,15).
What are the key properties of 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid?
4-but-3-enyl-3-hydroxy-2-methylbenzoic acid has a molecular weight of 206.24 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-3-hydroxy-2-methylbenzoic acid is sourced from PubChem (CID 134504200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).