3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine

C16H27N — CID 166671489

IUPAC3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine
SMILESC=C(C)C(=C\C=C(/C)C(C)C)/N=C(\C)C(C)C
InChIInChI=1S/C16H27N/c1-11(2)14(7)9-10-16(13(5)6)17-15(8)12(3)4/h9-12H,5H2,1-4,6-8H3/b14-9+,16-10+,17-15+
InChIKeyASSAFUYACKYDGT-ZHMUIKMRSA-N
MW233.40 g/mol
LogP5.17
Rot. Bonds5

About 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine

3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine (PubChem CID 166671489) has the molecular formula C16H27N and a molecular weight of 233.40 g/mol. Its IUPAC name is 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine.

Molecular Properties

Compound Name3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine
PubChem CID166671489
Molecular FormulaC16H27N
Molecular Weight233.40 g/mol
Exact Mass233.21
IUPAC Name3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine
SMILESC=C(C)C(=C\C=C(/C)C(C)C)/N=C(\C)C(C)C
InChIInChI=1S/C16H27N/c1-11(2)14(7)9-10-16(13(5)6)17-15(8)12(3)4/h9-12H,5H2,1-4,6-8H3/b14-9+,16-10+,17-15+
InChIKeyASSAFUYACKYDGT-ZHMUIKMRSA-N
XLogP5.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500233.40
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine?
The IUPAC name of 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine (CID 166671489) is 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine.
What is the SMILES notation for 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine?
The canonical SMILES for 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine is C=C(C)C(=C\C=C(/C)C(C)C)/N=C(\C)C(C)C.
What is the InChIKey of 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine?
The InChIKey is ASSAFUYACKYDGT-ZHMUIKMRSA-N. The full InChI is InChI=1S/C16H27N/c1-11(2)14(7)9-10-16(13(5)6)17-15(8)12(3)4/h9-12H,5H2,1-4,6-8H3/b14-9+,16-10+,17-15+.
What are the key properties of 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine?
3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine has a molecular weight of 233.40 g/mol, XLogP of 5.17, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N-[(3E,5E)-2,6,7-trimethylocta-1,3,5-trien-3-yl]butan-2-imine is sourced from PubChem (CID 166671489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).