2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane

C25H44O2 — CID 141142927

IUPAC2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane
SMILESC=CC(C)(CC/C=C(\C)CC/C=C(\C)CCCC(C)C)OC1CCCCO1
InChIInChI=1S/C25H44O2/c1-7-25(6,27-24-18-8-9-20-26-24)19-12-17-23(5)16-11-15-22(4)14-10-13-21(2)3/h7,15,17,21,24H,1,8-14,16,18-20H2,2-6H3/b22-15+,23-17+
InChIKeyWIRSMJSWNDAGSF-YYZDAUDSSA-N
MW376.63 g/mol
LogP7.75
Rot. Bonds13

About 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane

2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane (PubChem CID 141142927) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane.

Molecular Properties

Compound Name2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane
PubChem CID141142927
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane
SMILESC=CC(C)(CC/C=C(\C)CC/C=C(\C)CCCC(C)C)OC1CCCCO1
InChIInChI=1S/C25H44O2/c1-7-25(6,27-24-18-8-9-20-26-24)19-12-17-23(5)16-11-15-22(4)14-10-13-21(2)3/h7,15,17,21,24H,1,8-14,16,18-20H2,2-6H3/b22-15+,23-17+
InChIKeyWIRSMJSWNDAGSF-YYZDAUDSSA-N
XLogP7.75
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane?
The IUPAC name of 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane (CID 141142927) is 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane.
What is the SMILES notation for 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane?
The canonical SMILES for 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane is C=CC(C)(CC/C=C(\C)CC/C=C(\C)CCCC(C)C)OC1CCCCO1.
What is the InChIKey of 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane?
The InChIKey is WIRSMJSWNDAGSF-YYZDAUDSSA-N. The full InChI is InChI=1S/C25H44O2/c1-7-25(6,27-24-18-8-9-20-26-24)19-12-17-23(5)16-11-15-22(4)14-10-13-21(2)3/h7,15,17,21,24H,1,8-14,16,18-20H2,2-6H3/b22-15+,23-17+.
What are the key properties of 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane?
2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane has a molecular weight of 376.63 g/mol, XLogP of 7.75, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6E,10E)-3,7,11,15-tetramethylhexadeca-1,6,10-trien-3-yl]oxyoxane is sourced from PubChem (CID 141142927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).