4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane

C16H26O — CID 167215789

IUPAC4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane
SMILESC=C/C(=C(C)\C(C)=C(/C)CC)C1CCOCC1
InChIInChI=1S/C16H26O/c1-6-12(3)13(4)14(5)16(7-2)15-8-10-17-11-9-15/h7,15H,2,6,8-11H2,1,3-5H3/b13-12+,16-14+
InChIKeyYWFWRDJSCFOYMG-OBURPCBNSA-N
MW234.38 g/mol
LogP4.66
Rot. Bonds4

About 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane

4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane (PubChem CID 167215789) has the molecular formula C16H26O and a molecular weight of 234.38 g/mol. Its IUPAC name is 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane.

Molecular Properties

Compound Name4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane
PubChem CID167215789
Molecular FormulaC16H26O
Molecular Weight234.38 g/mol
Exact Mass234.20
IUPAC Name4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane
SMILESC=C/C(=C(C)\C(C)=C(/C)CC)C1CCOCC1
InChIInChI=1S/C16H26O/c1-6-12(3)13(4)14(5)16(7-2)15-8-10-17-11-9-15/h7,15H,2,6,8-11H2,1,3-5H3/b13-12+,16-14+
InChIKeyYWFWRDJSCFOYMG-OBURPCBNSA-N
XLogP4.66
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.38
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane?
The IUPAC name of 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane (CID 167215789) is 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane.
What is the SMILES notation for 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane?
The canonical SMILES for 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane is C=C/C(=C(C)\C(C)=C(/C)CC)C1CCOCC1.
What is the InChIKey of 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane?
The InChIKey is YWFWRDJSCFOYMG-OBURPCBNSA-N. The full InChI is InChI=1S/C16H26O/c1-6-12(3)13(4)14(5)16(7-2)15-8-10-17-11-9-15/h7,15H,2,6,8-11H2,1,3-5H3/b13-12+,16-14+.
What are the key properties of 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane?
4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane has a molecular weight of 234.38 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3E,5E)-4,5,6-trimethylocta-1,3,5-trien-3-yl]oxane is sourced from PubChem (CID 167215789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).