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

C13H18O4 — CID 155978919

IUPAC4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(C)c1CCC(C)O
InChIInChI=1S/C13H18O4/c1-8-6-10(13(15)16)7-12(17-3)11(8)5-4-9(2)14/h6-7,9,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyBUVKZDXEHBHKQV-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.02
Rot. Bonds5

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

4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid (PubChem CID 155978919) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid
PubChem CID155978919
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid
SMILESCOc1cc(C(=O)O)cc(C)c1CCC(C)O
InChIInChI=1S/C13H18O4/c1-8-6-10(13(15)16)7-12(17-3)11(8)5-4-9(2)14/h6-7,9,14H,4-5H2,1-3H3,(H,15,16)
InChIKeyBUVKZDXEHBHKQV-UHFFFAOYSA-N
XLogP2.02
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-3-methoxy-5-methylbenzoic acid
CID 155978922
bis(3,4-dimethoxybenzoic acid);propane-1,2-diol
CID 70546989
4-(3-hydroxybutylsulfamoyl)-3-methoxybenzoic acid
CID 102695016
4-(4-amino-1,2-dihydroxy-4-oxobutyl)-3,5-dimethoxybenzoic acid
CID 171900112
3,5-dimethoxy-4-(2-methylpentoxy)benzoic acid
CID 62265882
3-methoxy-5-methyl-4-[(Z)-prop-1-enyl]benzoic acid
CID 126606923
4-carboxy-2,6-dimethoxyphenolate
CID 54694262
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
CID 139586432
2-(2-methoxy-4,6-dimethylphenyl)ethylcarbamic acid
CID 115171165
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
4-methoxy-3-methyl-1-benzothiophene-6-carboxylic acid
CID 131324180

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid?
The IUPAC name of 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid (CID 155978919) is 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid?
The canonical SMILES for 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid is COc1cc(C(=O)O)cc(C)c1CCC(C)O.
What is the InChIKey of 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid?
The InChIKey is BUVKZDXEHBHKQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-8-6-10(13(15)16)7-12(17-3)11(8)5-4-9(2)14/h6-7,9,14H,4-5H2,1-3H3,(H,15,16).
What are the key properties of 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid?
4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.02, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 155978919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).