4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid

C12H16O4 — CID 114485742

IUPAC4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COCCCO
InChIInChI=1S/C12H16O4/c1-9-7-10(12(14)15)3-4-11(9)8-16-6-2-5-13/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyRQTDHGLOGDSRJB-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds6

About 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid

4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid (PubChem CID 114485742) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
PubChem CID114485742
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COCCCO
InChIInChI=1S/C12H16O4/c1-9-7-10(12(14)15)3-4-11(9)8-16-6-2-5-13/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15)
InChIKeyRQTDHGLOGDSRJB-UHFFFAOYSA-N
XLogP1.59
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(3-hydroxypropoxymethyl)benzoic acid
CID 102670177
2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
CID 68592642
ethane;4-ethyl-3-methylbenzoic acid
CID 144686494
4-(2-aminoethoxymethyl)-3-methylbenzamide
CID 114484486
4-(fluoromethyl)-3-methylbenzoic acid
CID 91883690
4-(butan-2-yloxymethyl)-3-methylbenzoic acid
CID 114485753
4-fluoro-3-(2-hydroxyethoxymethyl)benzoic acid
CID 63072945
4-[4-[2-[4-[2-[4-(4-carboxyphenoxy)butoxy]ethyl]-3-methylphenyl]ethoxy]butoxy]benzoic acid
CID 175513891
4-amino-3-(butoxymethyl)benzoic acid
CID 174748446
4,5-bis(4-hydroxybutoxymethyl)benzene-1,3-dicarboxylic acid
CID 101322039
3-chloro-4-[2-(3-methoxypropoxy)ethoxymethyl]benzoic acid
CID 103175941
4-[(2,4-dimethylphenyl)methoxy]benzoic acid
CID 131881242

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid?
The IUPAC name of 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid (CID 114485742) is 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid.
What is the SMILES notation for 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid?
The canonical SMILES for 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1COCCCO.
What is the InChIKey of 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid?
The InChIKey is RQTDHGLOGDSRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-7-10(12(14)15)3-4-11(9)8-16-6-2-5-13/h3-4,7,13H,2,5-6,8H2,1H3,(H,14,15).
What are the key properties of 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid?
4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid is sourced from PubChem (CID 114485742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).