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

C22H35NO11 — CID 5196041

IUPAC[2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate
SMILESCCCN(CCC)C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C22H35NO11/c1-8-10-23(11-9-2)22(29)21(34-17(7)28)20(33-16(6)27)19(32-15(5)26)18(31-14(4)25)12-30-13(3)24/h18-21H,8-12H2,1-7H3
InChIKeyGUASJLQOBCTHNW-UHFFFAOYSA-N
MW489.52 g/mol
LogP0.92
Rot. Bonds14

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

[2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate (PubChem CID 5196041) has the molecular formula C22H35NO11 and a molecular weight of 489.52 g/mol. Its IUPAC name is [2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate.

Molecular Properties

Compound Name[2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate
PubChem CID5196041
Molecular FormulaC22H35NO11
Molecular Weight489.52 g/mol
Exact Mass489.22
IUPAC Name[2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate
SMILESCCCN(CCC)C(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C22H35NO11/c1-8-10-23(11-9-2)22(29)21(34-17(7)28)20(33-16(6)27)19(32-15(5)26)18(31-14(4)25)12-30-13(3)24/h18-21H,8-12H2,1-7H3
InChIKeyGUASJLQOBCTHNW-UHFFFAOYSA-N
XLogP0.92
TPSA151.81 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.52
LogP ≤ 50.92
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-(dipropylamino)-6-oxohexyl] acetate?
The IUPAC name of [2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate (CID 5196041) is [2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate.
What is the SMILES notation for [2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate?
The canonical SMILES for [2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate is CCCN(CCC)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-(dipropylamino)-6-oxohexyl] acetate?
The InChIKey is GUASJLQOBCTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35NO11/c1-8-10-23(11-9-2)22(29)21(34-17(7)28)20(33-16(6)27)19(32-15(5)26)18(31-14(4)25)12-30-13(3)24/h18-21H,8-12H2,1-7H3.
What are the key properties of [2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate?
[2,3,4,5-tetraacetyloxy-6-(dipropylamino)-6-oxohexyl] acetate has a molecular weight of 489.52 g/mol, XLogP of 0.92, 14 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-(dipropylamino)-6-oxohexyl] acetate is sourced from PubChem (CID 5196041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).