(3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine

C12H19N — CID 135232931

IUPAC(3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine
SMILESC/C=C(C)\C(=C/C=C/C)C(\C)=N\C
InChIInChI=1S/C12H19N/c1-6-8-9-12(10(3)7-2)11(4)13-5/h6-9H,1-5H3/b8-6+,10-7-,12-9+,13-11+
InChIKeyJAHUMTNLPOEKTA-VOMVVMPZSA-N
MW177.29 g/mol
LogP3.55
Rot. Bonds3

About (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine

(3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine (PubChem CID 135232931) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine.

Molecular Properties

Compound Name(3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine
PubChem CID135232931
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine
SMILESC/C=C(C)\C(=C/C=C/C)C(\C)=N\C
InChIInChI=1S/C12H19N/c1-6-8-9-12(10(3)7-2)11(4)13-5/h6-9H,1-5H3/b8-6+,10-7-,12-9+,13-11+
InChIKeyJAHUMTNLPOEKTA-VOMVVMPZSA-N
XLogP3.55
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.55
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 (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine?
The IUPAC name of (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine (CID 135232931) is (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine.
What is the SMILES notation for (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine?
The canonical SMILES for (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine is C/C=C(C)\C(=C/C=C/C)C(\C)=N\C.
What is the InChIKey of (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine?
The InChIKey is JAHUMTNLPOEKTA-VOMVVMPZSA-N. The full InChI is InChI=1S/C12H19N/c1-6-8-9-12(10(3)7-2)11(4)13-5/h6-9H,1-5H3/b8-6+,10-7-,12-9+,13-11+.
What are the key properties of (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine?
(3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine has a molecular weight of 177.29 g/mol, XLogP of 3.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-[(Z)-but-2-en-2-yl]-N-methylhepta-3,5-dien-2-imine is sourced from PubChem (CID 135232931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).