4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol

C26H48O11 — CID 159529303

IUPAC4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol
SMILESC=COC(C)=O.CCC(CC(CC(C)OC(C)=O)OC(C)=O)OC(C)=O.CCC(O)CC(O)CC(C)O
InChIInChI=1S/C14H24O6.C8H18O3.C4H6O2/c1-6-13(19-11(4)16)8-14(20-12(5)17)7-9(2)18-10(3)15;1-3-7(10)5-8(11)4-6(2)9;1-3-6-4(2)5/h9,13-14H,6-8H2,1-5H3;6-11H,3-5H2,1-2H3;3H,1H2,2H3
InChIKeyMCUCGGSVUBXYDC-UHFFFAOYSA-N
MW536.66 g/mol
LogP2.96
Rot. Bonds14

About 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol

4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol (PubChem CID 159529303) has the molecular formula C26H48O11 and a molecular weight of 536.66 g/mol. Its IUPAC name is 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol.

Molecular Properties

Compound Name4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol
PubChem CID159529303
Molecular FormulaC26H48O11
Molecular Weight536.66 g/mol
Exact Mass536.32
IUPAC Name4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol
SMILESC=COC(C)=O.CCC(CC(CC(C)OC(C)=O)OC(C)=O)OC(C)=O.CCC(O)CC(O)CC(C)O
InChIInChI=1S/C14H24O6.C8H18O3.C4H6O2/c1-6-13(19-11(4)16)8-14(20-12(5)17)7-9(2)18-10(3)15;1-3-7(10)5-8(11)4-6(2)9;1-3-6-4(2)5/h9,13-14H,6-8H2,1-5H3;6-11H,3-5H2,1-2H3;3H,1H2,2H3
InChIKeyMCUCGGSVUBXYDC-UHFFFAOYSA-N
XLogP2.96
TPSA165.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.66
LogP ≤ 52.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol?
The IUPAC name of 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol (CID 159529303) is 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol.
What is the SMILES notation for 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol?
The canonical SMILES for 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol is C=COC(C)=O.CCC(CC(CC(C)OC(C)=O)OC(C)=O)OC(C)=O.CCC(O)CC(O)CC(C)O.
What is the InChIKey of 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol?
The InChIKey is MCUCGGSVUBXYDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24O6.C8H18O3.C4H6O2/c1-6-13(19-11(4)16)8-14(20-12(5)17)7-9(2)18-10(3)15;1-3-7(10)5-8(11)4-6(2)9;1-3-6-4(2)5/h9,13-14H,6-8H2,1-5H3;6-11H,3-5H2,1-2H3;3H,1H2,2H3.
What are the key properties of 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol?
4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol has a molecular weight of 536.66 g/mol, XLogP of 2.96, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diacetyloxyoctan-2-yl acetate;ethenyl acetate;octane-2,4,6-triol is sourced from PubChem (CID 159529303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).