4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid

C13H18O4 — CID 60886659

IUPAC4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
SMILESCCC(O)COc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C13H18O4/c1-4-11(14)7-17-12-8(2)5-10(13(15)16)6-9(12)3/h5-6,11,14H,4,7H2,1-3H3,(H,15,16)
InChIKeyCTYASQXVJHKGAH-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.15
Rot. Bonds5

About 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid

4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid (PubChem CID 60886659) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid.

Molecular Properties

Compound Name4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
PubChem CID60886659
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid
SMILESCCC(O)COc1c(C)cc(C(=O)O)cc1C
InChIInChI=1S/C13H18O4/c1-4-11(14)7-17-12-8(2)5-10(13(15)16)6-9(12)3/h5-6,11,14H,4,7H2,1-3H3,(H,15,16)
InChIKeyCTYASQXVJHKGAH-UHFFFAOYSA-N
XLogP2.15
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 ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic 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

1-(2,4,6-trimethylphenoxy)butan-2-ol
CID 61218210
4-(2,4-dimethylpentoxy)-3,5-dimethylbenzoic acid
CID 114200240
4-(2-hydroxybutoxy)-3,5-dimethylbenzonitrile
CID 65454290
4-(3-ethoxy-2-hydroxypropoxy)-3,5-difluorobenzoic acid
CID 79892068
3,5-dimethyl-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 64552924
1,3-bis(2,4,6-trimethylphenoxy)propan-2-ol
CID 121215502
4-(4-carboxy-2,6-dimethylphenoxy)-3,5-dimethylbenzoic acid
CID 139991127
3,5-dibromo-4-(3-ethoxy-2-hydroxypropoxy)benzoic acid
CID 107738731
4-(2-hydroxybutoxy)-3-(trifluoromethyl)benzoic acid
CID 63320571
4-[2-(dimethylamino)ethoxy]-3,5-dimethylbenzoic acid
CID 28933005
1-[4-bromo-2-(ethylaminomethyl)-6-methylphenoxy]butan-2-ol
CID 112620164
4-(2,3-dihydroxypropoxy)-3-methylbenzoic acid
CID 107673437

Frequently Asked Questions

What is the IUPAC name of 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid?
The IUPAC name of 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid (CID 60886659) is 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid.
What is the SMILES notation for 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid?
The canonical SMILES for 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid is CCC(O)COc1c(C)cc(C(=O)O)cc1C.
What is the InChIKey of 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid?
The InChIKey is CTYASQXVJHKGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-11(14)7-17-12-8(2)5-10(13(15)16)6-9(12)3/h5-6,11,14H,4,7H2,1-3H3,(H,15,16).
What are the key properties of 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid?
4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid has a molecular weight of 238.28 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-hydroxybutoxy)-3,5-dimethylbenzoic acid is sourced from PubChem (CID 60886659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).