[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate

C20H31NO11 — CID 4529853

IUPAC[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
SMILESCCN(CC)C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C20H31NO11/c1-8-21(9-2)20(27)19(32-15(7)26)18(31-14(6)25)17(30-13(5)24)16(29-12(4)23)10-28-11(3)22/h16-19H,8-10H2,1-7H3
InChIKeyLJGBYXWNVDAOAG-UHFFFAOYSA-N
MW461.46 g/mol
LogP0.14
Rot. Bonds12

About [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate

[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate (PubChem CID 4529853) has the molecular formula C20H31NO11 and a molecular weight of 461.46 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
PubChem CID4529853
Molecular FormulaC20H31NO11
Molecular Weight461.46 g/mol
Exact Mass461.19
IUPAC Name[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate
SMILESCCN(CC)C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C20H31NO11/c1-8-21(9-2)20(27)19(32-15(7)26)18(31-14(6)25)17(30-13(5)24)16(29-12(4)23)10-28-11(3)22/h16-19H,8-10H2,1-7H3
InChIKeyLJGBYXWNVDAOAG-UHFFFAOYSA-N
XLogP0.14
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.46
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate (CID 4529853) is [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate is CCN(CC)C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O.
What is the InChIKey of [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate?
The InChIKey is LJGBYXWNVDAOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO11/c1-8-21(9-2)20(27)19(32-15(7)26)18(31-14(6)25)17(30-13(5)24)16(29-12(4)23)10-28-11(3)22/h16-19H,8-10H2,1-7H3.
What are the key properties of [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate has a molecular weight of 461.46 g/mol, XLogP of 0.14, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3,4,5-tetraacetyloxy-6-(diethylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 4529853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).