3-(2-hydroxy-4-methylphenyl)but-2-enoic acid

C11H12O3 — CID 130606734

IUPAC3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(C)cc1O
InChIInChI=1S/C11H12O3/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h3-6,12H,1-2H3,(H,13,14)
InChIKeyBFNWJBIUJBJRIA-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.19
Rot. Bonds2

About 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid

3-(2-hydroxy-4-methylphenyl)but-2-enoic acid (PubChem CID 130606734) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid.

Molecular Properties

Compound Name3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
PubChem CID130606734
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name3-(2-hydroxy-4-methylphenyl)but-2-enoic acid
SMILESCC(=CC(=O)O)c1ccc(C)cc1O
InChIInChI=1S/C11H12O3/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h3-6,12H,1-2H3,(H,13,14)
InChIKeyBFNWJBIUJBJRIA-UHFFFAOYSA-N
XLogP2.19
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-but-2-en-2-yl]-5-methylphenol
CID 22825363
ethane;2-hydroxy-4-methylbenzoic acid
CID 145280120
1-(2-chlorophenyl)-3-hydroxy-3-(2-hydroxy-4-methylphenyl)prop-2-en-1-one
CID 4228683
2-hydroxy-1-(2-hydroxy-4-methylphenyl)ethanone
CID 68538226
(2,4-dimethylphenyl)-(2-hydroxy-4-methylphenyl)methanone
CID 22951592
(Z)-3-(2,4-dihydroxyphenyl)-1-phenylbut-2-en-1-one
CID 102020690
amino 2-hydroxy-4-methylbenzoate
CID 174368722
(E)-3-(2,4,6-trimethylphenyl)but-2-enoic acid
CID 82048650
2-[(2-hydroxy-4-methylbenzoyl)amino]propanoic acid
CID 24700633
3-amino-1-(2-hydroxy-4-methylphenyl)propan-1-one
CID 82600154
2-hydroxy-4-(4-methylphenyl)benzoic acid
CID 53224890
(E)-1-(2-hydroxy-4-methylphenyl)-3-(3-hydroxyphenyl)prop-2-en-1-one
CID 100958822

Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid?
The IUPAC name of 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid (CID 130606734) is 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid.
What is the SMILES notation for 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid?
The canonical SMILES for 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid is CC(=CC(=O)O)c1ccc(C)cc1O.
What is the InChIKey of 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid?
The InChIKey is BFNWJBIUJBJRIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-7-3-4-9(10(12)5-7)8(2)6-11(13)14/h3-6,12H,1-2H3,(H,13,14).
What are the key properties of 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid?
3-(2-hydroxy-4-methylphenyl)but-2-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.19, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxy-4-methylphenyl)but-2-enoic acid is sourced from PubChem (CID 130606734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).