(1-acetyloxy-1-phenylethyl) acetate

C12H14O4 — CID 11586599

IUPAC(1-acetyloxy-1-phenylethyl) acetate
SMILESCC(=O)OC(C)(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-9(13)15-12(3,16-10(2)14)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyBZQMPCZGMPQRLK-UHFFFAOYSA-N
MW222.24 g/mol
LogP1.99
Rot. Bonds3

About (1-acetyloxy-1-phenylethyl) acetate

(1-acetyloxy-1-phenylethyl) acetate (PubChem CID 11586599) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is (1-acetyloxy-1-phenylethyl) acetate.

Molecular Properties

Compound Name(1-acetyloxy-1-phenylethyl) acetate
PubChem CID11586599
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Name(1-acetyloxy-1-phenylethyl) acetate
SMILESCC(=O)OC(C)(OC(C)=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-9(13)15-12(3,16-10(2)14)11-7-5-4-6-8-11/h4-8H,1-3H3
InChIKeyBZQMPCZGMPQRLK-UHFFFAOYSA-N
XLogP1.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
[acetyloxy(diphenyl)methyl]-oxosulfanium
CID 174491893
tert-butyl acetate;trifluoromethylbenzene
CID 135377327
[(1S)-1-cyano-1-phenylethyl] acetate
CID 13433573
3-acetyloxy-3-hydroxy-2-oxo-3-phenylpropanoic acid
CID 91042955
(3-fluoro-2-phenylbut-3-en-2-yl) acetate
CID 10910741
[(2S,3S)-3-methyl-4-oxo-2-phenylpentan-2-yl] acetate
CID 134546197
benzoic acid;tert-butyl acetate
CID 143820890
2-phenylpent-4-en-2-yl acetate
CID 15164764
1,1-diphenylethyl carbamate
CID 20976713
[1-(benzenesulfonyloxy)-2-methyl-1-phenylpropyl] acetate
CID 87297204
(2,3-diamino-1,1,1-triphenylpropan-2-yl) acetate
CID 141429287

Frequently Asked Questions

What is the IUPAC name of (1-acetyloxy-1-phenylethyl) acetate?
The IUPAC name of (1-acetyloxy-1-phenylethyl) acetate (CID 11586599) is (1-acetyloxy-1-phenylethyl) acetate.
What is the SMILES notation for (1-acetyloxy-1-phenylethyl) acetate?
The canonical SMILES for (1-acetyloxy-1-phenylethyl) acetate is CC(=O)OC(C)(OC(C)=O)c1ccccc1.
What is the InChIKey of (1-acetyloxy-1-phenylethyl) acetate?
The InChIKey is BZQMPCZGMPQRLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4/c1-9(13)15-12(3,16-10(2)14)11-7-5-4-6-8-11/h4-8H,1-3H3.
What are the key properties of (1-acetyloxy-1-phenylethyl) acetate?
(1-acetyloxy-1-phenylethyl) acetate has a molecular weight of 222.24 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-acetyloxy-1-phenylethyl) acetate is sourced from PubChem (CID 11586599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).