N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine

C17H23N — CID 126487193

IUPACN-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine
SMILESC=CC(C=C)=N/C(C=C)=C/C=C(\C=C)C(C)(C)C
InChIInChI=1S/C17H23N/c1-8-14(17(5,6)7)12-13-16(11-4)18-15(9-2)10-3/h8-13H,1-4H2,5-7H3/b14-12+,16-13+
InChIKeyOMJREOIZIZTDBU-ZAVUQCBESA-N
MW241.38 g/mol
LogP5.03
Rot. Bonds6

About N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine

N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine (PubChem CID 126487193) has the molecular formula C17H23N and a molecular weight of 241.38 g/mol. Its IUPAC name is N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine.

Molecular Properties

Compound NameN-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine
PubChem CID126487193
Molecular FormulaC17H23N
Molecular Weight241.38 g/mol
Exact Mass241.18
IUPAC NameN-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine
SMILESC=CC(C=C)=N/C(C=C)=C/C=C(\C=C)C(C)(C)C
InChIInChI=1S/C17H23N/c1-8-14(17(5,6)7)12-13-16(11-4)18-15(9-2)10-3/h8-13H,1-4H2,5-7H3/b14-12+,16-13+
InChIKeyOMJREOIZIZTDBU-ZAVUQCBESA-N
XLogP5.03
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500241.38
LogP ≤ 55.03
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 N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine?
The IUPAC name of N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine (CID 126487193) is N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine.
What is the SMILES notation for N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine?
The canonical SMILES for N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine is C=CC(C=C)=N/C(C=C)=C/C=C(\C=C)C(C)(C)C.
What is the InChIKey of N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine?
The InChIKey is OMJREOIZIZTDBU-ZAVUQCBESA-N. The full InChI is InChI=1S/C17H23N/c1-8-14(17(5,6)7)12-13-16(11-4)18-15(9-2)10-3/h8-13H,1-4H2,5-7H3/b14-12+,16-13+.
What are the key properties of N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine?
N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine has a molecular weight of 241.38 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5E)-6-tert-butylocta-1,3,5,7-tetraen-3-yl]penta-1,4-dien-3-imine is sourced from PubChem (CID 126487193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).