[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate

C13H18O3 — CID 101384637

IUPAC[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC[C@@](C)(CO)Cc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(15)16-10-13(2,9-14)8-12-6-4-3-5-7-12/h3-7,14H,8-10H2,1-2H3/t13-/m1/s1
InChIKeyDLJZNPKKBWSSJA-CYBMUJFWSA-N
MW222.28 g/mol
LogP1.79
Rot. Bonds5

About [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate

[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate (PubChem CID 101384637) has the molecular formula C13H18O3 and a molecular weight of 222.28 g/mol. Its IUPAC name is [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate.

Molecular Properties

Compound Name[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
PubChem CID101384637
Molecular FormulaC13H18O3
Molecular Weight222.28 g/mol
Exact Mass222.13
IUPAC Name[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate
SMILESCC(=O)OC[C@@](C)(CO)Cc1ccccc1
InChIInChI=1S/C13H18O3/c1-11(15)16-10-13(2,9-14)8-12-6-4-3-5-7-12/h3-7,14H,8-10H2,1-2H3/t13-/m1/s1
InChIKeyDLJZNPKKBWSSJA-CYBMUJFWSA-N
XLogP1.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.28
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate
CID 101271148
[(2R)-3-hydroxy-2-phenyl-2-phenylmethoxypropyl] acetate
CID 102413965
2-phenylethyl acetate
CID 7654
benzyl acetate
CID 8785
[2-(hydroxymethyl)-2-methylbutyl] benzoate
CID 59806553
acetic acid;2-phenylethyl acetate
CID 174791962
aluminum;(2-methyl-2-phenylpropyl) acetate;trichloride
CID 68741763
2-methyl-4-phenylbutan-2-ol;2-phenylethyl acetate
CID 71092180
(3-hydroxy-3-methyl-5-phenylpentyl) acetate
CID 14382134
3-benzyl-3-dimethylsilyloxy-4,4-dimethylpentan-2-one
CID 174598655
benzyl acetate;carbamic acid
CID 159542161
[dideuterio(phenyl)methyl] acetate
CID 10796927

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate?
The IUPAC name of [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate (CID 101384637) is [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate.
What is the SMILES notation for [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate?
The canonical SMILES for [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate is CC(=O)OC[C@@](C)(CO)Cc1ccccc1.
What is the InChIKey of [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate?
The InChIKey is DLJZNPKKBWSSJA-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H18O3/c1-11(15)16-10-13(2,9-14)8-12-6-4-3-5-7-12/h3-7,14H,8-10H2,1-2H3/t13-/m1/s1.
What are the key properties of [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate?
[(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate has a molecular weight of 222.28 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzyl-3-hydroxy-2-methylpropyl] acetate is sourced from PubChem (CID 101384637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).