4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid

C12H16O3 — CID 117297452

IUPAC4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(O)c1C
InChIInChI=1S/C12H16O3/c1-8-6-10(4-3-5-12(14)15)7-11(13)9(8)2/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyXCTJFOVQLUWSHI-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.42
Rot. Bonds4

About 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid

4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid (PubChem CID 117297452) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
PubChem CID117297452
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid
SMILESCc1cc(CCCC(=O)O)cc(O)c1C
InChIInChI=1S/C12H16O3/c1-8-6-10(4-3-5-12(14)15)7-11(13)9(8)2/h6-7,13H,3-5H2,1-2H3,(H,14,15)
InChIKeyXCTJFOVQLUWSHI-UHFFFAOYSA-N
XLogP2.42
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-4-hydroxy-5-methylphenyl)butanoic acid
CID 117435012
13-(3-hydroxy-4-methylphenyl)-10-oxotridecanoic acid
CID 158929956
9-(3,4,5-trihydroxyphenyl)nonanoic acid
CID 162392807
17-(3,4,5-trihydroxyphenyl)heptadecanoic acid
CID 162392819
4-(3-bromo-4-fluoro-5-methylphenyl)butanoic acid
CID 117439547
4-(3-tert-butyl-5-methylphenyl)butanoic acid
CID 56976485
ethane;3-(4-hydroxy-3,5-dimethylphenyl)propanoic acid
CID 144504832
3-(3-fluoro-4,5-dimethylphenyl)propanoic acid
CID 84773946
4-[6-(3-carboxypropyl)-5-methyl-3-pyridinyl]butanoic acid
CID 70628772
4-(3,5-difluoro-4-hydroxyphenyl)butanoic acid
CID 117307682
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
4-(3,5-diaminophenyl)butanoic acid
CID 151286992

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid?
The IUPAC name of 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid (CID 117297452) is 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid is Cc1cc(CCCC(=O)O)cc(O)c1C.
What is the InChIKey of 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid?
The InChIKey is XCTJFOVQLUWSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-8-6-10(4-3-5-12(14)15)7-11(13)9(8)2/h6-7,13H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid?
4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid has a molecular weight of 208.26 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxy-4,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 117297452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).