(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene

C14H22O2 — CID 166789658

IUPAC(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene
SMILESC=C/C=C(OC(C)CC)\C(C)=C(/C=C)OC
InChIInChI=1S/C14H22O2/c1-7-10-14(16-11(4)8-2)12(5)13(9-3)15-6/h7,9-11H,1,3,8H2,2,4-6H3/b13-12+,14-10+
InChIKeyMXVSTMAIGDZYBN-GTDMLIFZSA-N
MW222.33 g/mol
LogP3.98
Rot. Bonds7

About (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene

(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene (PubChem CID 166789658) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene.

Molecular Properties

Compound Name(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene
PubChem CID166789658
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene
SMILESC=C/C=C(OC(C)CC)\C(C)=C(/C=C)OC
InChIInChI=1S/C14H22O2/c1-7-10-14(16-11(4)8-2)12(5)13(9-3)15-6/h7,9-11H,1,3,8H2,2,4-6H3/b13-12+,14-10+
InChIKeyMXVSTMAIGDZYBN-GTDMLIFZSA-N
XLogP3.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene?
The IUPAC name of (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene (CID 166789658) is (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene.
What is the SMILES notation for (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene?
The canonical SMILES for (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene is C=C/C=C(OC(C)CC)\C(C)=C(/C=C)OC.
What is the InChIKey of (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene?
The InChIKey is MXVSTMAIGDZYBN-GTDMLIFZSA-N. The full InChI is InChI=1S/C14H22O2/c1-7-10-14(16-11(4)8-2)12(5)13(9-3)15-6/h7,9-11H,1,3,8H2,2,4-6H3/b13-12+,14-10+.
What are the key properties of (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene?
(3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene has a molecular weight of 222.33 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-butan-2-yloxy-3-methoxy-4-methylocta-1,3,5,7-tetraene is sourced from PubChem (CID 166789658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).