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

C11H12O3 — CID 163576235

IUPAC2-(3-hydroxy-4-methylphenyl)but-3-enoic acid
SMILESC=CC(C(=O)O)c1ccc(C)c(O)c1
InChIInChI=1S/C11H12O3/c1-3-9(11(13)14)8-5-4-7(2)10(12)6-8/h3-6,9,12H,1H2,2H3,(H,13,14)
InChIKeyGDRVVXFJFWUVLE-UHFFFAOYSA-N
MW192.21 g/mol
LogP2.05
Rot. Bonds3

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

2-(3-hydroxy-4-methylphenyl)but-3-enoic acid (PubChem CID 163576235) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid.

Molecular Properties

Compound Name2-(3-hydroxy-4-methylphenyl)but-3-enoic acid
PubChem CID163576235
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name2-(3-hydroxy-4-methylphenyl)but-3-enoic acid
SMILESC=CC(C(=O)O)c1ccc(C)c(O)c1
InChIInChI=1S/C11H12O3/c1-3-9(11(13)14)8-5-4-7(2)10(12)6-8/h3-6,9,12H,1H2,2H3,(H,13,14)
InChIKeyGDRVVXFJFWUVLE-UHFFFAOYSA-N
XLogP2.05
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 52.05
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

(2R)-2-hydroxy-2-(3-hydroxy-4-methylphenyl)acetic acid
CID 57154315
2-(3,4-dimethoxyphenyl)but-3-enoic acid;ethene
CID 143227697
5-but-3-en-2-yl-2-methylbenzoic acid
CID 176978689
6-(3-hydroxy-4-methylphenyl)-2-methylhept-2-en-4-one
CID 15858385
2-(3-hydroxy-4-methylphenoxy)propanoic acid
CID 90064680
5-(1-hydroxypropyl)-2-methylphenol
CID 88978695
2,2-bis(4-hydroxy-3-methylphenyl)acetic acid
CID 19899945
5-[(2R)-1-hydroxypropan-2-yl]-2-methylphenol
CID 130678232
tetrakis(2-(3,5-dibutyl-4-hydroxyphenyl)but-3-enoic acid);methane
CID 158855452
methyl 2-(3,4-dimethoxyphenyl)but-3-enoate
CID 143227806
2-(3-hydroxy-4-methylanilino)propanoic acid
CID 107700440
3-hydroxy-4-methyl-N-pent-4-en-2-ylbenzamide
CID 115993829

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid?
The IUPAC name of 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid (CID 163576235) is 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid.
What is the SMILES notation for 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid?
The canonical SMILES for 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid is C=CC(C(=O)O)c1ccc(C)c(O)c1.
What is the InChIKey of 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid?
The InChIKey is GDRVVXFJFWUVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O3/c1-3-9(11(13)14)8-5-4-7(2)10(12)6-8/h3-6,9,12H,1H2,2H3,(H,13,14).
What are the key properties of 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid?
2-(3-hydroxy-4-methylphenyl)but-3-enoic acid has a molecular weight of 192.21 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methylphenyl)but-3-enoic acid is sourced from PubChem (CID 163576235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).