2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid

C14H20O4 — CID 114491311

IUPAC2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(C)(O)C(C)C)c1
InChIInChI=1S/C14H20O4/c1-9(2)14(4,17)8-18-12-7-10(3)5-6-11(12)13(15)16/h5-7,9,17H,8H2,1-4H3,(H,15,16)
InChIKeyMBGRHMJHHWRPKB-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.48
Rot. Bonds5

About 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid

2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid (PubChem CID 114491311) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
PubChem CID114491311
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(OCC(C)(O)C(C)C)c1
InChIInChI=1S/C14H20O4/c1-9(2)14(4,17)8-18-12-7-10(3)5-6-11(12)13(15)16/h5-7,9,17H,8H2,1-4H3,(H,15,16)
InChIKeyMBGRHMJHHWRPKB-UHFFFAOYSA-N
XLogP2.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3,3-dimethylbutoxy)-4-methylbenzoic acid
CID 61379519
2-(2-hydroxy-2,3-dimethylbutoxy)-5-methylbenzaldehyde
CID 114494012
4-methyl-2-prop-2-enoxybenzoic acid
CID 23510388
4-methyl-2-(4,4,4-trifluorobutoxy)benzoic acid
CID 113326212
4-methyl-2-[3-oxo-3-(propan-2-ylamino)propoxy]benzoic acid
CID 62623223
1-[2-(2-hydroxy-2,3-dimethylbutoxy)phenyl]ethanone
CID 114447739
2-(2-ethoxyethoxy)-4-methylbenzoic acid
CID 60676352
2-(4-bromobutoxy)-4-methylbenzoic acid
CID 19039706
2-(4-methoxyphenoxy)-4-methylbenzoic acid
CID 55107428
2-[2-(dimethylamino)-2-methylpropoxy]-5-methylbenzoic acid
CID 79680211
2-(3-ethoxypropoxy)-4-methylbenzoic acid
CID 65176172
4-methyl-2-[2-(2-methylphenoxy)ethoxy]benzoic acid
CID 60651665

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid?
The IUPAC name of 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid (CID 114491311) is 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid?
The canonical SMILES for 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(OCC(C)(O)C(C)C)c1.
What is the InChIKey of 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid?
The InChIKey is MBGRHMJHHWRPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-9(2)14(4,17)8-18-12-7-10(3)5-6-11(12)13(15)16/h5-7,9,17H,8H2,1-4H3,(H,15,16).
What are the key properties of 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid?
2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid has a molecular weight of 252.31 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-2,3-dimethylbutoxy)-4-methylbenzoic acid is sourced from PubChem (CID 114491311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).