2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate

C27H46O5 — CID 67810189

IUPAC2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate
SMILESC1CCC(OC2CCCCO2)OC1.CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C17H28O2.C10H18O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h8,10,12H,6-7,9,11,13H2,1-5H3;9-10H,1-8H2
InChIKeyIJILBOFDBWXGKC-UHFFFAOYSA-N
MW450.66 g/mol
LogP7.02
Rot. Bonds10

About 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate

2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate (PubChem CID 67810189) has the molecular formula C27H46O5 and a molecular weight of 450.66 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate.

Molecular Properties

Compound Name2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate
PubChem CID67810189
Molecular FormulaC27H46O5
Molecular Weight450.66 g/mol
Exact Mass450.33
IUPAC Name2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate
SMILESC1CCC(OC2CCCCO2)OC1.CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C
InChIInChI=1S/C17H28O2.C10H18O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h8,10,12H,6-7,9,11,13H2,1-5H3;9-10H,1-8H2
InChIKeyIJILBOFDBWXGKC-UHFFFAOYSA-N
XLogP7.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.66
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate?
The IUPAC name of 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate (CID 67810189) is 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate.
What is the SMILES notation for 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate?
The canonical SMILES for 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate is C1CCC(OC2CCCCO2)OC1.CC(=O)OCC=C(C)CCC=C(C)CCC=C(C)C.
What is the InChIKey of 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate?
The InChIKey is IJILBOFDBWXGKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C10H18O3/c1-14(2)8-6-9-15(3)10-7-11-16(4)12-13-19-17(5)18;1-3-7-11-9(5-1)13-10-6-2-4-8-12-10/h8,10,12H,6-7,9,11,13H2,1-5H3;9-10H,1-8H2.
What are the key properties of 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate?
2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate has a molecular weight of 450.66 g/mol, XLogP of 7.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)oxane;3,7,11-trimethyldodeca-2,6,10-trienyl acetate is sourced from PubChem (CID 67810189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).