(Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine

C12H21N — CID 153353833

IUPAC(Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine
SMILESC=C/C(=C\C=N\C)CCC(C)(C)C
InChIInChI=1S/C12H21N/c1-6-11(8-10-13-5)7-9-12(2,3)4/h6,8,10H,1,7,9H2,2-5H3/b11-8+,13-10+
InChIKeyOYGUHGYPYKKCSG-QLVLWNPDSA-N
MW179.31 g/mol
LogP3.63
Rot. Bonds4

About (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine

(Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine (PubChem CID 153353833) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine.

Molecular Properties

Compound Name(Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine
PubChem CID153353833
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name(Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine
SMILESC=C/C(=C\C=N\C)CCC(C)(C)C
InChIInChI=1S/C12H21N/c1-6-11(8-10-13-5)7-9-12(2,3)4/h6,8,10H,1,7,9H2,2-5H3/b11-8+,13-10+
InChIKeyOYGUHGYPYKKCSG-QLVLWNPDSA-N
XLogP3.63
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.63
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 (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine?
The IUPAC name of (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine (CID 153353833) is (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine.
What is the SMILES notation for (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine?
The canonical SMILES for (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine is C=C/C(=C\C=N\C)CCC(C)(C)C.
What is the InChIKey of (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine?
The InChIKey is OYGUHGYPYKKCSG-QLVLWNPDSA-N. The full InChI is InChI=1S/C12H21N/c1-6-11(8-10-13-5)7-9-12(2,3)4/h6,8,10H,1,7,9H2,2-5H3/b11-8+,13-10+.
What are the key properties of (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine?
(Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine has a molecular weight of 179.31 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-ethenyl-N,6,6-trimethylhept-2-en-1-imine is sourced from PubChem (CID 153353833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).