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

C18H26O12 — CID 23613

IUPAC2,3,4,5,6-pentaacetyloxyhexyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3
InChIKeyNJVBTKVPPOFGAT-UHFFFAOYSA-N
MW434.39 g/mol
LogP-0.16
Rot. Bonds11

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

2,3,4,5,6-pentaacetyloxyhexyl acetate (PubChem CID 23613) has the molecular formula C18H26O12 and a molecular weight of 434.39 g/mol. Its IUPAC name is 2,3,4,5,6-pentaacetyloxyhexyl acetate.

Molecular Properties

Compound Name2,3,4,5,6-pentaacetyloxyhexyl acetate
PubChem CID23613
Molecular FormulaC18H26O12
Molecular Weight434.39 g/mol
Exact Mass434.14
IUPAC Name2,3,4,5,6-pentaacetyloxyhexyl acetate
SMILESCC(=O)OCC(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(COC(C)=O)OC(C)=O
InChIInChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3
InChIKeyNJVBTKVPPOFGAT-UHFFFAOYSA-N
XLogP-0.16
TPSA157.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.39
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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-pentaacetyloxyhexyl acetate?
The IUPAC name of 2,3,4,5,6-pentaacetyloxyhexyl acetate (CID 23613) is 2,3,4,5,6-pentaacetyloxyhexyl acetate.
What is the SMILES notation for 2,3,4,5,6-pentaacetyloxyhexyl acetate?
The canonical SMILES for 2,3,4,5,6-pentaacetyloxyhexyl acetate is CC(=O)OCC(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-pentaacetyloxyhexyl acetate?
The InChIKey is NJVBTKVPPOFGAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O12/c1-9(19)25-7-15(27-11(3)21)17(29-13(5)23)18(30-14(6)24)16(28-12(4)22)8-26-10(2)20/h15-18H,7-8H2,1-6H3.
What are the key properties of 2,3,4,5,6-pentaacetyloxyhexyl acetate?
2,3,4,5,6-pentaacetyloxyhexyl acetate has a molecular weight of 434.39 g/mol, XLogP of -0.16, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentaacetyloxyhexyl acetate is sourced from PubChem (CID 23613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).