[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate

C15H18O7 — CID 22116393

IUPAC[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate
SMILESCCOc1cc(OC(C)=O)cc(C(OC(C)=O)OC(C)=O)c1
InChIInChI=1S/C15H18O7/c1-5-19-13-6-12(7-14(8-13)20-9(2)16)15(21-10(3)17)22-11(4)18/h6-8,15H,5H2,1-4H3
InChIKeyBNIHXMZYKDCWAR-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.14
Rot. Bonds6

About [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate

[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate (PubChem CID 22116393) has the molecular formula C15H18O7 and a molecular weight of 310.30 g/mol. Its IUPAC name is [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate.

Molecular Properties

Compound Name[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate
PubChem CID22116393
Molecular FormulaC15H18O7
Molecular Weight310.30 g/mol
Exact Mass310.11
IUPAC Name[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate
SMILESCCOc1cc(OC(C)=O)cc(C(OC(C)=O)OC(C)=O)c1
InChIInChI=1S/C15H18O7/c1-5-19-13-6-12(7-14(8-13)20-9(2)16)15(21-10(3)17)22-11(4)18/h6-8,15H,5H2,1-4H3
InChIKeyBNIHXMZYKDCWAR-UHFFFAOYSA-N
XLogP2.14
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate?
The IUPAC name of [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate (CID 22116393) is [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate.
What is the SMILES notation for [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate?
The canonical SMILES for [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate is CCOc1cc(OC(C)=O)cc(C(OC(C)=O)OC(C)=O)c1.
What is the InChIKey of [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate?
The InChIKey is BNIHXMZYKDCWAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18O7/c1-5-19-13-6-12(7-14(8-13)20-9(2)16)15(21-10(3)17)22-11(4)18/h6-8,15H,5H2,1-4H3.
What are the key properties of [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate?
[3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate has a molecular weight of 310.30 g/mol, XLogP of 2.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diacetyloxymethyl)-5-ethoxyphenyl] acetate is sourced from PubChem (CID 22116393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).