N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine

C11H15N — CID 90070795

IUPACN-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C)/C(C)=C\C=C/C
InChIInChI=1S/C11H15N/c1-5-7-8-10(3)11(4)12-9-6-2/h5-9H,2,4H2,1,3H3/b7-5-,10-8+,12-9+
InChIKeyMJFSOUUJZOTZCO-YLUBVZJVSA-N
MW161.25 g/mol
LogP3.28
Rot. Bonds4

About N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine

N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine (PubChem CID 90070795) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
PubChem CID90070795
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC NameN-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C)/C(C)=C\C=C/C
InChIInChI=1S/C11H15N/c1-5-7-8-10(3)11(4)12-9-6-2/h5-9H,2,4H2,1,3H3/b7-5-,10-8+,12-9+
InChIKeyMJFSOUUJZOTZCO-YLUBVZJVSA-N
XLogP3.28
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 53.28
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'}

Analyze N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine?
The IUPAC name of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine (CID 90070795) is N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine is C=C/C=N/C(=C)/C(C)=C\C=C/C.
What is the InChIKey of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine?
The InChIKey is MJFSOUUJZOTZCO-YLUBVZJVSA-N. The full InChI is InChI=1S/C11H15N/c1-5-7-8-10(3)11(4)12-9-6-2/h5-9H,2,4H2,1,3H3/b7-5-,10-8+,12-9+.
What are the key properties of N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine?
N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine has a molecular weight of 161.25 g/mol, XLogP of 3.28, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5Z)-3-methylhepta-1,3,5-trien-2-yl]prop-2-en-1-imine is sourced from PubChem (CID 90070795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).