[4-(1-acetyloxypropyl)phenyl] acetate

C13H16O4 — CID 14638401

IUPAC[4-(1-acetyloxypropyl)phenyl] acetate
SMILESCCC(OC(C)=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3
InChIKeyUAWHZODFGAHJCC-UHFFFAOYSA-N
MW236.27 g/mol
LogP2.63
Rot. Bonds4

About [4-(1-acetyloxypropyl)phenyl] acetate

[4-(1-acetyloxypropyl)phenyl] acetate (PubChem CID 14638401) has the molecular formula C13H16O4 and a molecular weight of 236.27 g/mol. Its IUPAC name is [4-(1-acetyloxypropyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(1-acetyloxypropyl)phenyl] acetate
PubChem CID14638401
Molecular FormulaC13H16O4
Molecular Weight236.27 g/mol
Exact Mass236.10
IUPAC Name[4-(1-acetyloxypropyl)phenyl] acetate
SMILESCCC(OC(C)=O)c1ccc(OC(C)=O)cc1
InChIInChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3
InChIKeyUAWHZODFGAHJCC-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-acetyloxypropyl)phenyl] acetate?
The IUPAC name of [4-(1-acetyloxypropyl)phenyl] acetate (CID 14638401) is [4-(1-acetyloxypropyl)phenyl] acetate.
What is the SMILES notation for [4-(1-acetyloxypropyl)phenyl] acetate?
The canonical SMILES for [4-(1-acetyloxypropyl)phenyl] acetate is CCC(OC(C)=O)c1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-(1-acetyloxypropyl)phenyl] acetate?
The InChIKey is UAWHZODFGAHJCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4/c1-4-13(17-10(3)15)11-5-7-12(8-6-11)16-9(2)14/h5-8,13H,4H2,1-3H3.
What are the key properties of [4-(1-acetyloxypropyl)phenyl] acetate?
[4-(1-acetyloxypropyl)phenyl] acetate has a molecular weight of 236.27 g/mol, XLogP of 2.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-acetyloxypropyl)phenyl] acetate is sourced from PubChem (CID 14638401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).