(2-hydroxy-2-methylpropyl) 4-chlorobenzoate

C11H13ClO3 — CID 139815240

IUPAC(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
SMILESCC(C)(O)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-11(2,14)7-15-10(13)8-3-5-9(12)6-4-8/h3-6,14H,7H2,1-2H3
InChIKeyALUMUUQRBKJGMW-UHFFFAOYSA-N
MW228.68 g/mol
LogP2.27
Rot. Bonds3

About (2-hydroxy-2-methylpropyl) 4-chlorobenzoate

(2-hydroxy-2-methylpropyl) 4-chlorobenzoate (PubChem CID 139815240) has the molecular formula C11H13ClO3 and a molecular weight of 228.68 g/mol. Its IUPAC name is (2-hydroxy-2-methylpropyl) 4-chlorobenzoate.

Molecular Properties

Compound Name(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
PubChem CID139815240
Molecular FormulaC11H13ClO3
Molecular Weight228.68 g/mol
Exact Mass228.06
IUPAC Name(2-hydroxy-2-methylpropyl) 4-chlorobenzoate
SMILESCC(C)(O)COC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H13ClO3/c1-11(2,14)7-15-10(13)8-3-5-9(12)6-4-8/h3-6,14H,7H2,1-2H3
InChIKeyALUMUUQRBKJGMW-UHFFFAOYSA-N
XLogP2.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-sulfanylethyl 4-chlorobenzoate
CID 20559900
2-(4-chlorobenzoyl)oxy-1,1-difluoroethanesulfonic acid
CID 129070682
(4,4,4-trifluoro-3-oxobutyl) 4-chlorobenzoate
CID 138965693
4-(2,2-dimethylpropoxycarbonyl)benzoic acid;terephthalic acid
CID 67409597
2-methylprop-2-enyl 4-chlorobenzoate
CID 78789028
ethyl 4-[(4-chlorophenyl)methyl]benzoate
CID 11414671
(4-chlorobenzoyl) 4-chlorobenzenecarboperoxoate
CID 7179
2,2-dimethylpropyl 4-bromobenzoate
CID 11054767
[3-[4-(2,2-dimethylpropanoyl)benzoyl]oxy-2,2-bis[[4-(2,2-dimethylpropanoyl)benzoyl]oxymethyl]propyl] 4-(2,2-dimethylpropanoyl)benzoate
CID 10843367
2-(4-chlorophenoxy)ethyl 4-methylbenzoate
CID 126608900
4-trimethylsilylbut-3-ynyl 4-chlorobenzoate
CID 122394187
(2-fluoro-2-methylpropyl) 4-fluorobenzoate
CID 146162315

Frequently Asked Questions

What is the IUPAC name of (2-hydroxy-2-methylpropyl) 4-chlorobenzoate?
The IUPAC name of (2-hydroxy-2-methylpropyl) 4-chlorobenzoate (CID 139815240) is (2-hydroxy-2-methylpropyl) 4-chlorobenzoate.
What is the SMILES notation for (2-hydroxy-2-methylpropyl) 4-chlorobenzoate?
The canonical SMILES for (2-hydroxy-2-methylpropyl) 4-chlorobenzoate is CC(C)(O)COC(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2-hydroxy-2-methylpropyl) 4-chlorobenzoate?
The InChIKey is ALUMUUQRBKJGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO3/c1-11(2,14)7-15-10(13)8-3-5-9(12)6-4-8/h3-6,14H,7H2,1-2H3.
What are the key properties of (2-hydroxy-2-methylpropyl) 4-chlorobenzoate?
(2-hydroxy-2-methylpropyl) 4-chlorobenzoate has a molecular weight of 228.68 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-hydroxy-2-methylpropyl) 4-chlorobenzoate is sourced from PubChem (CID 139815240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).