3-(2,4-diacetyloxyphenyl)butyl acetate

C16H20O6 — CID 129263113

IUPAC3-(2,4-diacetyloxyphenyl)butyl acetate
SMILESCC(=O)OCCC(C)c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C16H20O6/c1-10(7-8-20-11(2)17)15-6-5-14(21-12(3)18)9-16(15)22-13(4)19/h5-6,9-10H,7-8H2,1-4H3
InChIKeySGUAQEPDUVRZBL-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.59
Rot. Bonds6

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

3-(2,4-diacetyloxyphenyl)butyl acetate (PubChem CID 129263113) has the molecular formula C16H20O6 and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-(2,4-diacetyloxyphenyl)butyl acetate.

Molecular Properties

Compound Name3-(2,4-diacetyloxyphenyl)butyl acetate
PubChem CID129263113
Molecular FormulaC16H20O6
Molecular Weight308.33 g/mol
Exact Mass308.13
IUPAC Name3-(2,4-diacetyloxyphenyl)butyl acetate
SMILESCC(=O)OCCC(C)c1ccc(OC(C)=O)cc1OC(C)=O
InChIInChI=1S/C16H20O6/c1-10(7-8-20-11(2)17)15-6-5-14(21-12(3)18)9-16(15)22-13(4)19/h5-6,9-10H,7-8H2,1-4H3
InChIKeySGUAQEPDUVRZBL-UHFFFAOYSA-N
XLogP2.59
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.59
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 3-(2,4-diacetyloxyphenyl)butyl acetate?
The IUPAC name of 3-(2,4-diacetyloxyphenyl)butyl acetate (CID 129263113) is 3-(2,4-diacetyloxyphenyl)butyl acetate.
What is the SMILES notation for 3-(2,4-diacetyloxyphenyl)butyl acetate?
The canonical SMILES for 3-(2,4-diacetyloxyphenyl)butyl acetate is CC(=O)OCCC(C)c1ccc(OC(C)=O)cc1OC(C)=O.
What is the InChIKey of 3-(2,4-diacetyloxyphenyl)butyl acetate?
The InChIKey is SGUAQEPDUVRZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20O6/c1-10(7-8-20-11(2)17)15-6-5-14(21-12(3)18)9-16(15)22-13(4)19/h5-6,9-10H,7-8H2,1-4H3.
What are the key properties of 3-(2,4-diacetyloxyphenyl)butyl acetate?
3-(2,4-diacetyloxyphenyl)butyl acetate has a molecular weight of 308.33 g/mol, XLogP of 2.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-diacetyloxyphenyl)butyl acetate is sourced from PubChem (CID 129263113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).