(4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine

C12H19N — CID 131997146

IUPAC(4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine
SMILESC=C/C=C/C(CC)=N/C(=C\C)CC
InChIInChI=1S/C12H19N/c1-5-9-10-12(8-4)13-11(6-2)7-3/h5-6,9-10H,1,7-8H2,2-4H3/b10-9+,11-6-,13-12+
InChIKeyBFAGTJCMJGXTIR-KNTPIELMSA-N
MW177.29 g/mol
LogP3.89
Rot. Bonds5

About (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine

(4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine (PubChem CID 131997146) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine.

Molecular Properties

Compound Name(4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine
PubChem CID131997146
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine
SMILESC=C/C=C/C(CC)=N/C(=C\C)CC
InChIInChI=1S/C12H19N/c1-5-9-10-12(8-4)13-11(6-2)7-3/h5-6,9-10H,1,7-8H2,2-4H3/b10-9+,11-6-,13-12+
InChIKeyBFAGTJCMJGXTIR-KNTPIELMSA-N
XLogP3.89
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.89
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 (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine?
The IUPAC name of (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine (CID 131997146) is (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine.
What is the SMILES notation for (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine?
The canonical SMILES for (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine is C=C/C=C/C(CC)=N/C(=C\C)CC.
What is the InChIKey of (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine?
The InChIKey is BFAGTJCMJGXTIR-KNTPIELMSA-N. The full InChI is InChI=1S/C12H19N/c1-5-9-10-12(8-4)13-11(6-2)7-3/h5-6,9-10H,1,7-8H2,2-4H3/b10-9+,11-6-,13-12+.
What are the key properties of (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine?
(4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine has a molecular weight of 177.29 g/mol, XLogP of 3.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-[(Z)-pent-2-en-3-yl]hepta-4,6-dien-3-imine is sourced from PubChem (CID 131997146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).