4-butyl-3-methoxy-5-methylbenzoic acid

C13H18O3 — CID 155978922

IUPAC4-butyl-3-methoxy-5-methylbenzoic acid
SMILESCCCCc1c(C)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O3/c1-4-5-6-11-9(2)7-10(13(14)15)8-12(11)16-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyZGHLTTUCMXOULM-UHFFFAOYSA-N
MW222.28 g/mol
LogP3.04
Rot. Bonds5

About 4-butyl-3-methoxy-5-methylbenzoic acid

4-butyl-3-methoxy-5-methylbenzoic acid (PubChem CID 155978922) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is 4-butyl-3-methoxy-5-methylbenzoic acid.

Molecular Properties

Compound Name4-butyl-3-methoxy-5-methylbenzoic acid
PubChem CID155978922
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name4-butyl-3-methoxy-5-methylbenzoic acid
SMILESCCCCc1c(C)cc(C(=O)O)cc1OC
InChIInChI=1S/C13H18O3/c1-4-5-6-11-9(2)7-10(13(14)15)8-12(11)16-3/h7-8H,4-6H2,1-3H3,(H,14,15)
InChIKeyZGHLTTUCMXOULM-UHFFFAOYSA-N
XLogP3.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-hydroxybutyl)-3-methoxy-5-methylbenzoic acid
CID 155978919
3,5-dimethoxy-4-octadecoxybenzoic acid
CID 70585475
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612
3-(4-butyl-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 141429039
3-cyano-4-ethyl-5-methoxybenzoic acid
CID 131530271
3-methoxy-5-methyl-4-pentylbenzaldehyde
CID 165123524
4-(4-hydroxybutanoyl)-3-methoxy-5-methylbenzoic acid
CID 139586432
4-(ethylamino)-3,5-dimethoxybenzoic acid
CID 21280955
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

Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-methoxy-5-methylbenzoic acid?
The IUPAC name of 4-butyl-3-methoxy-5-methylbenzoic acid (CID 155978922) is 4-butyl-3-methoxy-5-methylbenzoic acid.
What is the SMILES notation for 4-butyl-3-methoxy-5-methylbenzoic acid?
The canonical SMILES for 4-butyl-3-methoxy-5-methylbenzoic acid is CCCCc1c(C)cc(C(=O)O)cc1OC.
What is the InChIKey of 4-butyl-3-methoxy-5-methylbenzoic acid?
The InChIKey is ZGHLTTUCMXOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3/c1-4-5-6-11-9(2)7-10(13(14)15)8-12(11)16-3/h7-8H,4-6H2,1-3H3,(H,14,15).
What are the key properties of 4-butyl-3-methoxy-5-methylbenzoic acid?
4-butyl-3-methoxy-5-methylbenzoic acid has a molecular weight of 222.28 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-methoxy-5-methylbenzoic acid is sourced from PubChem (CID 155978922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).