2,3,4,5,6,6-hexaacetyloxyhexyl acetate

C20H28O14 — CID 5204614

IUPAC2,3,4,5,6,6-hexaacetyloxyhexyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H28O14/c1-9(21)28-8-16(29-10(2)22)17(30-11(3)23)18(31-12(4)24)19(32-13(5)25)20(33-14(6)26)34-15(7)27/h16-20H,8H2,1-7H3
InChIKeyVDDHMTHDOZEEHK-UHFFFAOYSA-N
MW492.43 g/mol
LogP-0.27
Rot. Bonds12

About 2,3,4,5,6,6-hexaacetyloxyhexyl acetate

2,3,4,5,6,6-hexaacetyloxyhexyl acetate (PubChem CID 5204614) has the molecular formula C20H28O14 and a molecular weight of 492.43 g/mol. Its IUPAC name is 2,3,4,5,6,6-hexaacetyloxyhexyl acetate.

Molecular Properties

Compound Name2,3,4,5,6,6-hexaacetyloxyhexyl acetate
PubChem CID5204614
Molecular FormulaC20H28O14
Molecular Weight492.43 g/mol
Exact Mass492.15
IUPAC Name2,3,4,5,6,6-hexaacetyloxyhexyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)OC(C)=O
InChIInChI=1S/C20H28O14/c1-9(21)28-8-16(29-10(2)22)17(30-11(3)23)18(31-12(4)24)19(32-13(5)25)20(33-14(6)26)34-15(7)27/h16-20H,8H2,1-7H3
InChIKeyVDDHMTHDOZEEHK-UHFFFAOYSA-N
XLogP-0.27
TPSA184.10 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.43
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6,6-hexaacetyloxyhexyl acetate?
The IUPAC name of 2,3,4,5,6,6-hexaacetyloxyhexyl acetate (CID 5204614) is 2,3,4,5,6,6-hexaacetyloxyhexyl acetate.
What is the SMILES notation for 2,3,4,5,6,6-hexaacetyloxyhexyl acetate?
The canonical SMILES for 2,3,4,5,6,6-hexaacetyloxyhexyl acetate is CC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)OC(C)=O.
What is the InChIKey of 2,3,4,5,6,6-hexaacetyloxyhexyl acetate?
The InChIKey is VDDHMTHDOZEEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O14/c1-9(21)28-8-16(29-10(2)22)17(30-11(3)23)18(31-12(4)24)19(32-13(5)25)20(33-14(6)26)34-15(7)27/h16-20H,8H2,1-7H3.
What are the key properties of 2,3,4,5,6,6-hexaacetyloxyhexyl acetate?
2,3,4,5,6,6-hexaacetyloxyhexyl acetate has a molecular weight of 492.43 g/mol, XLogP of -0.27, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6,6-hexaacetyloxyhexyl acetate is sourced from PubChem (CID 5204614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).