3-methoxy-5-pentan-3-yloxybenzoic acid

C13H18O4 — CID 21061969

IUPAC3-methoxy-5-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1cc(OC)cc(C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-4-10(5-2)17-12-7-9(13(14)15)6-11(8-12)16-3/h6-8,10H,4-5H2,1-3H3,(H,14,15)
InChIKeyAGNSVVCEIDYTHB-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.96
Rot. Bonds6

About 3-methoxy-5-pentan-3-yloxybenzoic acid

3-methoxy-5-pentan-3-yloxybenzoic acid (PubChem CID 21061969) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 3-methoxy-5-pentan-3-yloxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-5-pentan-3-yloxybenzoic acid
PubChem CID21061969
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name3-methoxy-5-pentan-3-yloxybenzoic acid
SMILESCCC(CC)Oc1cc(OC)cc(C(=O)O)c1
InChIInChI=1S/C13H18O4/c1-4-10(5-2)17-12-7-9(13(14)15)6-11(8-12)16-3/h6-8,10H,4-5H2,1-3H3,(H,14,15)
InChIKeyAGNSVVCEIDYTHB-UHFFFAOYSA-N
XLogP2.96
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-methoxy-5-pentan-3-yloxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethoxy-5-pentan-3-yloxybenzoic acid
CID 21062026
3-ethoxycarbonyl-5-methoxybenzoic acid
CID 15472357
3-(hydroxymethyl)-5-methoxybenzoic acid
CID 66589238
1-(3,5-dimethoxyphenyl)-2-ethoxybutan-1-one
CID 116707577
3-(3,5-difluorophenoxy)-5-(1-methoxypropoxy)benzoic acid
CID 66921251
4-deuterio-3,5-dimethoxybenzoic acid
CID 11159692
3-[(2R)-butan-2-yl]oxy-5-(4-fluorophenoxy)benzoic acid
CID 66969772
1-(3-tert-butyl-5-methoxyphenyl)propan-1-one
CID 147927308
(2S)-2-[(3,5-dimethoxybenzoyl)amino]butanoic acid
CID 42255068
1,3-di(pentan-3-yloxy)benzene
CID 91386050
2-chloro-1-(3,5-dimethoxyphenyl)ethanone
CID 12526559
1-(3,5-dimethoxyphenyl)-2,2-dimethylbutan-1-one
CID 115785481

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-5-pentan-3-yloxybenzoic acid?
The IUPAC name of 3-methoxy-5-pentan-3-yloxybenzoic acid (CID 21061969) is 3-methoxy-5-pentan-3-yloxybenzoic acid.
What is the SMILES notation for 3-methoxy-5-pentan-3-yloxybenzoic acid?
The canonical SMILES for 3-methoxy-5-pentan-3-yloxybenzoic acid is CCC(CC)Oc1cc(OC)cc(C(=O)O)c1.
What is the InChIKey of 3-methoxy-5-pentan-3-yloxybenzoic acid?
The InChIKey is AGNSVVCEIDYTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-10(5-2)17-12-7-9(13(14)15)6-11(8-12)16-3/h6-8,10H,4-5H2,1-3H3,(H,14,15).
What are the key properties of 3-methoxy-5-pentan-3-yloxybenzoic acid?
3-methoxy-5-pentan-3-yloxybenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-5-pentan-3-yloxybenzoic acid is sourced from PubChem (CID 21061969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).