2,3,4,5,6,7-hexaacetyloxyheptyl acetate

C21H30O14 — CID 539123

IUPAC2,3,4,5,6,7-hexaacetyloxyheptyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3
InChIKeyUZIIHSGPIUZAET-UHFFFAOYSA-N
MW506.46 g/mol
LogP-0.23
Rot. Bonds13

About 2,3,4,5,6,7-hexaacetyloxyheptyl acetate

2,3,4,5,6,7-hexaacetyloxyheptyl acetate (PubChem CID 539123) has the molecular formula C21H30O14 and a molecular weight of 506.46 g/mol. Its IUPAC name is 2,3,4,5,6,7-hexaacetyloxyheptyl acetate.

Molecular Properties

Compound Name2,3,4,5,6,7-hexaacetyloxyheptyl acetate
PubChem CID539123
Molecular FormulaC21H30O14
Molecular Weight506.46 g/mol
Exact Mass506.16
IUPAC Name2,3,4,5,6,7-hexaacetyloxyheptyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3
InChIKeyUZIIHSGPIUZAET-UHFFFAOYSA-N
XLogP-0.23
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.46
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

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 2,3,4,5,6,7-hexaacetyloxyheptyl acetate?
The IUPAC name of 2,3,4,5,6,7-hexaacetyloxyheptyl acetate (CID 539123) is 2,3,4,5,6,7-hexaacetyloxyheptyl acetate.
What is the SMILES notation for 2,3,4,5,6,7-hexaacetyloxyheptyl acetate?
The canonical SMILES for 2,3,4,5,6,7-hexaacetyloxyheptyl acetate is CC(=O)OCC(OC(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 2,3,4,5,6,7-hexaacetyloxyheptyl acetate?
The InChIKey is UZIIHSGPIUZAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O14/c1-10(22)29-8-17(31-12(3)24)19(33-14(5)26)21(35-16(7)28)20(34-15(6)27)18(32-13(4)25)9-30-11(2)23/h17-21H,8-9H2,1-7H3.
What are the key properties of 2,3,4,5,6,7-hexaacetyloxyheptyl acetate?
2,3,4,5,6,7-hexaacetyloxyheptyl acetate has a molecular weight of 506.46 g/mol, XLogP of -0.23, 13 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,7-hexaacetyloxyheptyl acetate is sourced from PubChem (CID 539123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).