2-(3,4-diacetyloxyphenyl)ethyl acetate

C14H16O6 — CID 11687762

IUPAC2-(3,4-diacetyloxyphenyl)ethyl acetate
SMILESCC(=O)OCCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C14H16O6/c1-9(15)18-7-6-12-4-5-13(19-10(2)16)14(8-12)20-11(3)17/h4-5,8H,6-7H2,1-3H3
InChIKeyHMJJHFRGTIXAIC-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.64
Rot. Bonds5

About 2-(3,4-diacetyloxyphenyl)ethyl acetate

2-(3,4-diacetyloxyphenyl)ethyl acetate (PubChem CID 11687762) has the molecular formula C14H16O6 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-(3,4-diacetyloxyphenyl)ethyl acetate.

Molecular Properties

Compound Name2-(3,4-diacetyloxyphenyl)ethyl acetate
PubChem CID11687762
Molecular FormulaC14H16O6
Molecular Weight280.28 g/mol
Exact Mass280.09
IUPAC Name2-(3,4-diacetyloxyphenyl)ethyl acetate
SMILESCC(=O)OCCc1ccc(OC(C)=O)c(OC(C)=O)c1
InChIInChI=1S/C14H16O6/c1-9(15)18-7-6-12-4-5-13(19-10(2)16)14(8-12)20-11(3)17/h4-5,8H,6-7H2,1-3H3
InChIKeyHMJJHFRGTIXAIC-UHFFFAOYSA-N
XLogP1.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2-(3,4-diacetyloxyphenyl)ethyl acetate?
The IUPAC name of 2-(3,4-diacetyloxyphenyl)ethyl acetate (CID 11687762) is 2-(3,4-diacetyloxyphenyl)ethyl acetate.
What is the SMILES notation for 2-(3,4-diacetyloxyphenyl)ethyl acetate?
The canonical SMILES for 2-(3,4-diacetyloxyphenyl)ethyl acetate is CC(=O)OCCc1ccc(OC(C)=O)c(OC(C)=O)c1.
What is the InChIKey of 2-(3,4-diacetyloxyphenyl)ethyl acetate?
The InChIKey is HMJJHFRGTIXAIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O6/c1-9(15)18-7-6-12-4-5-13(19-10(2)16)14(8-12)20-11(3)17/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 2-(3,4-diacetyloxyphenyl)ethyl acetate?
2-(3,4-diacetyloxyphenyl)ethyl acetate has a molecular weight of 280.28 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-diacetyloxyphenyl)ethyl acetate is sourced from PubChem (CID 11687762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).