(4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine

C12H19N — CID 143577495

IUPAC(4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine
SMILES[H]/N=C(\C)C(C)(C)/C(C=C)=C/C(=C)C
InChIInChI=1S/C12H19N/c1-7-11(8-9(2)3)12(5,6)10(4)13/h7-8,13H,1-2H2,3-6H3/b11-8+,13-10+
InChIKeyNHWFBKFROOTXCK-QLVLWNPDSA-N
MW177.29 g/mol
LogP3.74
Rot. Bonds4

About (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine

(4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine (PubChem CID 143577495) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine.

Molecular Properties

Compound Name(4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine
PubChem CID143577495
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine
SMILES[H]/N=C(\C)C(C)(C)/C(C=C)=C/C(=C)C
InChIInChI=1S/C12H19N/c1-7-11(8-9(2)3)12(5,6)10(4)13/h7-8,13H,1-2H2,3-6H3/b11-8+,13-10+
InChIKeyNHWFBKFROOTXCK-QLVLWNPDSA-N
XLogP3.74
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.74
H-Bond Donors ≤ 51
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)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine?
The IUPAC name of (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine (CID 143577495) is (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine.
What is the SMILES notation for (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine?
The canonical SMILES for (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine is [H]/N=C(\C)C(C)(C)/C(C=C)=C/C(=C)C.
What is the InChIKey of (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine?
The InChIKey is NHWFBKFROOTXCK-QLVLWNPDSA-N. The full InChI is InChI=1S/C12H19N/c1-7-11(8-9(2)3)12(5,6)10(4)13/h7-8,13H,1-2H2,3-6H3/b11-8+,13-10+.
What are the key properties of (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine?
(4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine has a molecular weight of 177.29 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-ethenyl-3,3,6-trimethylhepta-4,6-dien-2-imine is sourced from PubChem (CID 143577495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).