4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid

C11H13ClO3 — CID 117329471

IUPAC4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
SMILESCc1ccc(CCCC(=O)O)c(O)c1Cl
InChIInChI=1S/C11H13ClO3/c1-7-5-6-8(11(15)10(7)12)3-2-4-9(13)14/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyOXCJWLQXKRFCGP-UHFFFAOYSA-N
MW228.67 g/mol
LogP2.76
Rot. Bonds4

About 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid

4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid (PubChem CID 117329471) has the molecular formula C11H13ClO3 and a molecular weight of 228.67 g/mol. Its IUPAC name is 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
PubChem CID117329471
Molecular FormulaC11H13ClO3
Molecular Weight228.67 g/mol
Exact Mass228.06
IUPAC Name4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid
SMILESCc1ccc(CCCC(=O)O)c(O)c1Cl
InChIInChI=1S/C11H13ClO3/c1-7-5-6-8(11(15)10(7)12)3-2-4-9(13)14/h5-6,15H,2-4H2,1H3,(H,13,14)
InChIKeyOXCJWLQXKRFCGP-UHFFFAOYSA-N
XLogP2.76
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.67
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-(4-chloro-2-hydroxy-3-methoxyphenyl)butanoic acid
CID 117363741
2-(2,3-dichloro-4-methylphenyl)acetic acid
CID 119014032
3-(3-bromo-2-hydroxy-4-methylphenyl)propanoic acid
CID 84709646
4-(4-methyl-5,6,7,8-tetrahydronaphthalen-1-yl)butanoic acid
CID 117336753
6-(2,6-dichloro-3-methylanilino)-6-oxohexanoic acid
CID 43529433
4-(2-fluoro-3-methylphenyl)butanoic acid
CID 83698983
4-(4-tert-butyl-2-methylphenyl)butanoic acid
CID 82496433
4-[5-(fluoromethyl)-2-methylphenyl]butanoic acid
CID 117300398
4-(3-tert-butyl-2-hydroxyphenyl)butanoic acid
CID 117345129
4-(4-chloro-2-fluoro-3-methoxy-5-methylphenyl)butanoic acid
CID 117406095
4-(7-chloro-6-hydroxy-1,3-benzodioxol-5-yl)butanoic acid
CID 117400199
4-(3-bromo-4-fluoro-2-hydroxyphenyl)butanoic acid
CID 83904447

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid?
The IUPAC name of 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid (CID 117329471) is 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid.
What is the SMILES notation for 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid?
The canonical SMILES for 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid is Cc1ccc(CCCC(=O)O)c(O)c1Cl.
What is the InChIKey of 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid?
The InChIKey is OXCJWLQXKRFCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-7-5-6-8(11(15)10(7)12)3-2-4-9(13)14/h5-6,15H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid?
4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid has a molecular weight of 228.67 g/mol, XLogP of 2.76, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-2-hydroxy-4-methylphenyl)butanoic acid is sourced from PubChem (CID 117329471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).