2,3,3-trimethylnon-1-en-4-imine

C12H23N — CID 138580957

IUPAC2,3,3-trimethylnon-1-en-4-imine
SMILES[H]/N=C(\CCCCC)C(C)(C)C(=C)C
InChIInChI=1S/C12H23N/c1-6-7-8-9-11(13)12(4,5)10(2)3/h13H,2,6-9H2,1,3-5H3/b13-11+
InChIKeyCOEVLVWJJXIPLJ-ACCUITESSA-N
MW181.32 g/mol
LogP4.19
Rot. Bonds6

About 2,3,3-trimethylnon-1-en-4-imine

2,3,3-trimethylnon-1-en-4-imine (PubChem CID 138580957) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 2,3,3-trimethylnon-1-en-4-imine.

Molecular Properties

Compound Name2,3,3-trimethylnon-1-en-4-imine
PubChem CID138580957
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name2,3,3-trimethylnon-1-en-4-imine
SMILES[H]/N=C(\CCCCC)C(C)(C)C(=C)C
InChIInChI=1S/C12H23N/c1-6-7-8-9-11(13)12(4,5)10(2)3/h13H,2,6-9H2,1,3-5H3/b13-11+
InChIKeyCOEVLVWJJXIPLJ-ACCUITESSA-N
XLogP4.19
TPSA23.85 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2,3,3-trimethylnon-1-en-4-imine?
The IUPAC name of 2,3,3-trimethylnon-1-en-4-imine (CID 138580957) is 2,3,3-trimethylnon-1-en-4-imine.
What is the SMILES notation for 2,3,3-trimethylnon-1-en-4-imine?
The canonical SMILES for 2,3,3-trimethylnon-1-en-4-imine is [H]/N=C(\CCCCC)C(C)(C)C(=C)C.
What is the InChIKey of 2,3,3-trimethylnon-1-en-4-imine?
The InChIKey is COEVLVWJJXIPLJ-ACCUITESSA-N. The full InChI is InChI=1S/C12H23N/c1-6-7-8-9-11(13)12(4,5)10(2)3/h13H,2,6-9H2,1,3-5H3/b13-11+.
What are the key properties of 2,3,3-trimethylnon-1-en-4-imine?
2,3,3-trimethylnon-1-en-4-imine has a molecular weight of 181.32 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3-trimethylnon-1-en-4-imine is sourced from PubChem (CID 138580957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).