[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate

C13H14O5 — CID 175144478

IUPAC[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(C)cc1OC(C)=O
InChIInChI=1S/C13H14O5/c1-8-4-5-11(12(16)7-17-9(2)14)13(6-8)18-10(3)15/h4-6H,7H2,1-3H3
InChIKeyONVGSNMMJURCIN-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.67
Rot. Bonds4

About [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate

[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate (PubChem CID 175144478) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate
PubChem CID175144478
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)c1ccc(C)cc1OC(C)=O
InChIInChI=1S/C13H14O5/c1-8-4-5-11(12(16)7-17-9(2)14)13(6-8)18-10(3)15/h4-6H,7H2,1-3H3
InChIKeyONVGSNMMJURCIN-UHFFFAOYSA-N
XLogP1.67
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-2-[3-(4-methylphenyl)prop-2-ynoyl]phenyl] acetate
CID 154710336
trimethylsilyl 2-acetyloxy-4-methylbenzoate
CID 91734092
[2-(6-diethoxyphosphoryloxyhexanoyl)-5-methylphenyl] acetate
CID 161103622
methyl 2-(2-acetyloxyacetyl)-5-chlorobenzoate
CID 146010462
2-[2-(2-methoxyethoxy)ethoxy]-1-(2-methoxy-4-methylphenyl)ethanone
CID 104563929
2-(2,5-dimethylphenoxy)-1-(2,4-dimethylphenyl)ethanone
CID 43412276
[5-chloro-2-(2-chloroacetyl)phenyl] acetate
CID 87995855
1-(2-methoxy-4-methylphenyl)-2-prop-2-enoxyethanone
CID 62029110
[2-(2-acetyloxy-4,6-dimethoxy-3-methylphenyl)-2-oxoethyl] acetate
CID 10662709
2-acetyloxy-4-methylbenzenesulfonic acid
CID 19387707
ethyl 2-acetyloxy-4-aminobenzoate
CID 90384758
(7-methylnaphthalen-1-yl) acetate
CID 14143437

Frequently Asked Questions

What is the IUPAC name of [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate?
The IUPAC name of [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate (CID 175144478) is [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate.
What is the SMILES notation for [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate?
The canonical SMILES for [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate is CC(=O)OCC(=O)c1ccc(C)cc1OC(C)=O.
What is the InChIKey of [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate?
The InChIKey is ONVGSNMMJURCIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8-4-5-11(12(16)7-17-9(2)14)13(6-8)18-10(3)15/h4-6H,7H2,1-3H3.
What are the key properties of [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate?
[2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate has a molecular weight of 250.25 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-acetyloxy-4-methylphenyl)-2-oxoethyl] acetate is sourced from PubChem (CID 175144478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).