[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate

C13H16O4 — CID 135064978

IUPAC[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4/c1-9-4-6-12(7-5-9)13(17-11(3)15)8-16-10(2)14/h4-7,13H,8H2,1-3H3/t13-/m0/s1
InChIKeyUJCVNDDYLZHMJD-ZDUSSCGKSA-N
MW236.27 g/mol
LogP2.16
Rot. Bonds4

About [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate

[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate (PubChem CID 135064978) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate.

Molecular Properties

Compound Name[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
PubChem CID135064978
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate
SMILESCC(=O)OC[C@H](OC(C)=O)c1ccc(C)cc1
InChIInChI=1S/C13H16O4/c1-9-4-6-12(7-5-9)13(17-11(3)15)8-16-10(2)14/h4-7,13H,8H2,1-3H3/t13-/m0/s1
InChIKeyUJCVNDDYLZHMJD-ZDUSSCGKSA-N
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-acetyloxy-2-(4-phenylphenyl)ethyl] acetate
CID 135063866
[(2R)-2-hydroxy-2-(4-methylphenyl)ethyl] acetate
CID 91998811
[(2R)-2-(4-methylphenyl)propyl] acetate
CID 11008762
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
[acetyloxy-(4-methylphenyl)methyl] acetate
CID 577125
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
[(2R)-2-acetyloxy-2-(2-chlorophenyl)ethyl] acetate
CID 53355739
2-methylpropyl acetate;toluene
CID 19602176
[(S)-(4-methylphenyl)-phenylmethyl] acetate
CID 40534934
(3R)-5-acetyloxy-3-(4-methylphenyl)pentanoic acid
CID 51050765
[(1S)-2-chloro-1-(4-chlorophenyl)ethyl] acetate
CID 102028117
acetyloxymethyl 2-(1,2-diacetyloxyethyl)benzoate
CID 123486670

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate?
The IUPAC name of [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate (CID 135064978) is [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate.
What is the SMILES notation for [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate?
The canonical SMILES for [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate is CC(=O)OC[C@H](OC(C)=O)c1ccc(C)cc1.
What is the InChIKey of [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate?
The InChIKey is UJCVNDDYLZHMJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16O4/c1-9-4-6-12(7-5-9)13(17-11(3)15)8-16-10(2)14/h4-7,13H,8H2,1-3H3/t13-/m0/s1.
What are the key properties of [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate?
[(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-acetyloxy-2-(4-methylphenyl)ethyl] acetate is sourced from PubChem (CID 135064978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).