2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid

C12H16O4 — CID 68592642

IUPAC2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
SMILESCc1cccc(COCCCO)c1C(=O)O
InChIInChI=1S/C12H16O4/c1-9-4-2-5-10(11(9)12(14)15)8-16-7-3-6-13/h2,4-5,13H,3,6-8H2,1H3,(H,14,15)
InChIKeyPSVJPHGXOOEBED-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.59
Rot. Bonds6

About 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid

2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid (PubChem CID 68592642) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
PubChem CID68592642
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid
SMILESCc1cccc(COCCCO)c1C(=O)O
InChIInChI=1S/C12H16O4/c1-9-4-2-5-10(11(9)12(14)15)8-16-7-3-6-13/h2,4-5,13H,3,6-8H2,1H3,(H,14,15)
InChIKeyPSVJPHGXOOEBED-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

4-(3-hydroxypropoxymethyl)-3-methylbenzoic acid
CID 114485742
2-fluoro-3-(3-hydroxypropoxymethyl)benzoic acid
CID 107119719
2-methyl-6-[3-[(2-phenyl-1,3-oxazol-5-yl)methoxy]propoxymethyl]benzoic acid
CID 20597862
methyl 2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoate;2-methyl-6-[3-(quinolin-2-ylmethoxy)propoxymethyl]benzoic acid
CID 157213046
2-methyl-6-[2-[5-(quinolin-2-ylmethoxy)pentoxy]ethyl]benzoic acid
CID 174451431
2-[3-[[2-(3,4-dimethylphenyl)-5-propan-2-yl-1,3-oxazol-4-yl]methoxy]propoxymethyl]-6-methylbenzoic acid
CID 11990434
4-(iodomethyl)-2-(4-methylphenyl)-5-phenyl-1,3-oxazole;2-methyl-6-[3-[[2-(4-methylphenyl)-5-phenyl-1,3-oxazol-4-yl]methoxy]propoxymethyl]benzoic acid
CID 68617677
2-bromo-2-chloro-5-[(2-methylphenyl)methoxy]pentanoic acid
CID 70458740
3-[(2-fluorophenyl)methoxy]propan-1-ol
CID 23325115
1-ethyl-2-iodo-3-methylbenzene;2-ethyl-6-methylbenzoic acid;methane
CID 160931095
2-methyl-6-[(3-phenylmethoxyphenoxy)methyl]benzoic acid
CID 22241425
4-[2-[(2-methylphenyl)methoxy]ethoxy]benzoic acid
CID 143158497

Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid?
The IUPAC name of 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid (CID 68592642) is 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid.
What is the SMILES notation for 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid?
The canonical SMILES for 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid is Cc1cccc(COCCCO)c1C(=O)O.
What is the InChIKey of 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid?
The InChIKey is PSVJPHGXOOEBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-9-4-2-5-10(11(9)12(14)15)8-16-7-3-6-13/h2,4-5,13H,3,6-8H2,1H3,(H,14,15).
What are the key properties of 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid?
2-(3-hydroxypropoxymethyl)-6-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 2-(3-hydroxypropoxymethyl)-6-methylbenzoic acid is sourced from PubChem (CID 68592642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).