(3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine

C16H23NO — CID 134228902

IUPAC(3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
SMILESC=CC(=C\C=C/C)/C(C)=N/C=C(\C)C(=C)OCC
InChIInChI=1S/C16H23NO/c1-7-10-11-16(8-2)14(5)17-12-13(4)15(6)18-9-3/h7-8,10-12H,2,6,9H2,1,3-5H3/b10-7-,13-12+,16-11+,17-14+
InChIKeyXYVATSSUZJYDHJ-MKURWRAZSA-N
MW245.37 g/mol
LogP4.59
Rot. Bonds7

About (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine

(3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine (PubChem CID 134228902) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
PubChem CID134228902
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name(3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine
SMILESC=CC(=C\C=C/C)/C(C)=N/C=C(\C)C(=C)OCC
InChIInChI=1S/C16H23NO/c1-7-10-11-16(8-2)14(5)17-12-13(4)15(6)18-9-3/h7-8,10-12H,2,6,9H2,1,3-5H3/b10-7-,13-12+,16-11+,17-14+
InChIKeyXYVATSSUZJYDHJ-MKURWRAZSA-N
XLogP4.59
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
The IUPAC name of (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine (CID 134228902) is (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine.
What is the SMILES notation for (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
The canonical SMILES for (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine is C=CC(=C\C=C/C)/C(C)=N/C=C(\C)C(=C)OCC.
What is the InChIKey of (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
The InChIKey is XYVATSSUZJYDHJ-MKURWRAZSA-N. The full InChI is InChI=1S/C16H23NO/c1-7-10-11-16(8-2)14(5)17-12-13(4)15(6)18-9-3/h7-8,10-12H,2,6,9H2,1,3-5H3/b10-7-,13-12+,16-11+,17-14+.
What are the key properties of (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine?
(3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine has a molecular weight of 245.37 g/mol, XLogP of 4.59, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5Z)-3-ethenyl-N-[(1E)-3-ethoxy-2-methylbuta-1,3-dienyl]hepta-3,5-dien-2-imine is sourced from PubChem (CID 134228902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).