4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid

C12H16O4 — CID 107671156

IUPAC4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
SMILESCc1cc(OC(C)C(C)O)ccc1C(=O)O
InChIInChI=1S/C12H16O4/c1-7-6-10(16-9(3)8(2)13)4-5-11(7)12(14)15/h4-6,8-9,13H,1-3H3,(H,14,15)
InChIKeyGQQNKKCCJQMXEE-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.84
Rot. Bonds4

About 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid

4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid (PubChem CID 107671156) has the molecular formula C12H16O4 and a molecular weight of 224.26 g/mol. Its IUPAC name is 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
PubChem CID107671156
Molecular FormulaC12H16O4
Molecular Weight224.26 g/mol
Exact Mass224.10
IUPAC Name4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid
SMILESCc1cc(OC(C)C(C)O)ccc1C(=O)O
InChIInChI=1S/C12H16O4/c1-7-6-10(16-9(3)8(2)13)4-5-11(7)12(14)15/h4-6,8-9,13H,1-3H3,(H,14,15)
InChIKeyGQQNKKCCJQMXEE-UHFFFAOYSA-N
XLogP1.84
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
2-methyl-4-[1-(3-methylbutylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 107671321
2-methyl-4-[1-oxo-1-(pentan-2-ylamino)propan-2-yl]oxybenzoic acid
CID 107671023
2-methyl-4-prop-2-enoyloxybenzoic acid
CID 151032706
2-methyl-4-propan-2-ylbenzoic acid
CID 22444417
2-methyl-4-(2-methylphenoxy)benzoic acid
CID 62135465
2-methyl-4-(4-methylsulfanylphenoxy)benzoic acid
CID 63649360
2-methyl-4-(4-methyl-6-propan-2-ylpyrimidin-2-yl)oxybenzoic acid
CID 107672524
2-methyl-4-[1-(3,4,5-trimethoxyphenyl)propoxy]benzoic acid
CID 70358573
2-methyl-4-(6-methylpyridazin-3-yl)oxybenzoic acid
CID 107672708
4-(2,6-dimethoxyphenoxy)-2-methylbenzoic acid
CID 62136478
1-(4-methoxy-2-methylphenyl)-3-methylbutan-1-one
CID 65313814

Frequently Asked Questions

What is the IUPAC name of 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid?
The IUPAC name of 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid (CID 107671156) is 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid.
What is the SMILES notation for 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid?
The canonical SMILES for 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid is Cc1cc(OC(C)C(C)O)ccc1C(=O)O.
What is the InChIKey of 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid?
The InChIKey is GQQNKKCCJQMXEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O4/c1-7-6-10(16-9(3)8(2)13)4-5-11(7)12(14)15/h4-6,8-9,13H,1-3H3,(H,14,15).
What are the key properties of 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid?
4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid has a molecular weight of 224.26 g/mol, XLogP of 1.84, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-hydroxybutan-2-yloxy)-2-methylbenzoic acid is sourced from PubChem (CID 107671156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).