4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid

C13H16O5 — CID 139586432

IUPAC4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(C)c1C(=O)CCCO
InChIInChI=1S/C13H16O5/c1-8-6-9(13(16)17)7-11(18-2)12(8)10(15)4-3-5-14/h6-7,14H,3-5H2,1-2H3,(H,16,17)
InChIKeyPWLXDKUWXOPAHE-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.66
Rot. Bonds6

About 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid

4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid (PubChem CID 139586432) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
PubChem CID139586432
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(C)c1C(=O)CCCO
InChIInChI=1S/C13H16O5/c1-8-6-9(13(16)17)7-11(18-2)12(8)10(15)4-3-5-14/h6-7,14H,3-5H2,1-2H3,(H,16,17)
InChIKeyPWLXDKUWXOPAHE-UHFFFAOYSA-N
XLogP1.66
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-hydroxy-1-(2-methoxy-4,6-dimethylphenyl)butan-1-one
CID 96659252
5-(2-methoxy-4,6-dimethylphenyl)-5-oxopentanoic acid
CID 98784357
4-hydroxy-1-(2-methoxy-4,5-dimethylphenyl)butan-1-one
CID 94258854
1-(4,5-dimethoxy-2-methylphenyl)-4-hydroxybutan-1-one
CID 98015233
4-butyl-3-methoxy-5-methylbenzoic acid
CID 155978922
7-amino-1-(2-methoxy-4,6-dimethylphenyl)heptan-1-one
CID 106681678
3-(dimethylamino)propan-1-ol;3,4,5-trimethoxybenzoic acid;hydrochloride
CID 20833879
1-(2-methoxy-4,6-dimethylphenyl)-3-(methylamino)propan-1-one
CID 96672338
4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid
CID 155978919
1-(2-methoxy-6-methylphenyl)pentan-1-one
CID 83950102
3-methoxy-5-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 126606923
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid?
The IUPAC name of 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid (CID 139586432) is 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid?
The canonical SMILES for 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid is COc1cc(C(=O)O)cc(C)c1C(=O)CCCO.
What is the InChIKey of 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid?
The InChIKey is PWLXDKUWXOPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O5/c1-8-6-9(13(16)17)7-11(18-2)12(8)10(15)4-3-5-14/h6-7,14H,3-5H2,1-2H3,(H,16,17).
What are the key properties of 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid?
4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid has a molecular weight of 252.27 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 139586432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).