4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine

C12H21N — CID 126481407

IUPAC4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine
SMILES[H]/N=C(\C)C(=C(C)C)C(C)(C)C(=C)C
InChIInChI=1S/C12H21N/c1-8(2)11(10(5)13)12(6,7)9(3)4/h13H,3H2,1-2,4-7H3/b13-10+
InChIKeyHWFSHIAZLZWPMX-JLHYYAGUSA-N
MW179.31 g/mol
LogP3.96
Rot. Bonds3

About 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine

4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine (PubChem CID 126481407) has the molecular formula C12H21N and a molecular weight of 179.31 g/mol. Its IUPAC name is 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine.

Molecular Properties

Compound Name4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine
PubChem CID126481407
Molecular FormulaC12H21N
Molecular Weight179.31 g/mol
Exact Mass179.17
IUPAC Name4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine
SMILES[H]/N=C(\C)C(=C(C)C)C(C)(C)C(=C)C
InChIInChI=1S/C12H21N/c1-8(2)11(10(5)13)12(6,7)9(3)4/h13H,3H2,1-2,4-7H3/b13-10+
InChIKeyHWFSHIAZLZWPMX-JLHYYAGUSA-N
XLogP3.96
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine?
The IUPAC name of 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine (CID 126481407) is 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine.
What is the SMILES notation for 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine?
The canonical SMILES for 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine is [H]/N=C(\C)C(=C(C)C)C(C)(C)C(=C)C.
What is the InChIKey of 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine?
The InChIKey is HWFSHIAZLZWPMX-JLHYYAGUSA-N. The full InChI is InChI=1S/C12H21N/c1-8(2)11(10(5)13)12(6,7)9(3)4/h13H,3H2,1-2,4-7H3/b13-10+.
What are the key properties of 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine?
4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine has a molecular weight of 179.31 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5-trimethyl-3-propan-2-ylidenehex-5-en-2-imine is sourced from PubChem (CID 126481407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).