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

C11H15N — CID 89278502

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

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

N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine (PubChem CID 89278502) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine.

Molecular Properties

Compound NameN-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine
PubChem CID89278502
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC NameN-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine
SMILESC=C/C=N/C(=C/C=C\C)C(=C)C
InChIInChI=1S/C11H15N/c1-5-7-8-11(10(3)4)12-9-6-2/h5-9H,2-3H2,1,4H3/b7-5-,11-8+,12-9+
InChIKeyOLDUMUGLGRIAAW-YJLVPSINSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine?
The IUPAC name of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine (CID 89278502) is N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine.
What is the SMILES notation for N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine?
The canonical SMILES for N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-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)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine?
The InChIKey is OLDUMUGLGRIAAW-YJLVPSINSA-N. The full InChI is InChI=1S/C11H15N/c1-5-7-8-11(10(3)4)12-9-6-2/h5-9H,2-3H2,1,4H3/b7-5-,11-8+,12-9+.
What are the key properties of N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine?
N-[(3E,5Z)-2-methylhepta-1,3,5-trien-3-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)-2-methylhepta-1,3,5-trien-3-yl]prop-2-en-1-imine is sourced from PubChem (CID 89278502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).