[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate

C13H14O5 — CID 70499233

IUPAC[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C(C)=O)cc1
InChIInChI=1S/C13H14O5/c1-8(14)13(18-10(3)16)11-4-6-12(7-5-11)17-9(2)15/h4-7,13H,1-3H3
InChIKeySEJXORWTVQNDMZ-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.81
Rot. Bonds4

About [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate

[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate (PubChem CID 70499233) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
PubChem CID70499233
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(C(OC(C)=O)C(C)=O)cc1
InChIInChI=1S/C13H14O5/c1-8(14)13(18-10(3)16)11-4-6-12(7-5-11)17-9(2)15/h4-7,13H,1-3H3
InChIKeySEJXORWTVQNDMZ-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate?
The IUPAC name of [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate (CID 70499233) is [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate.
What is the SMILES notation for [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate?
The canonical SMILES for [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate is CC(=O)Oc1ccc(C(OC(C)=O)C(C)=O)cc1.
What is the InChIKey of [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate?
The InChIKey is SEJXORWTVQNDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-8(14)13(18-10(3)16)11-4-6-12(7-5-11)17-9(2)15/h4-7,13H,1-3H3.
What are the key properties of [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate?
[4-(1-acetyloxy-2-oxopropyl)phenyl] acetate has a molecular weight of 250.25 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyloxy-2-oxopropyl)phenyl] acetate is sourced from PubChem (CID 70499233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).