N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide

C16H27NO — CID 175832905

IUPACN-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
SMILESCC1=C(C=CC(C)=[N+]([O-])C(C)C)C(C)(C)CCC1
InChIInChI=1S/C16H27NO/c1-12(2)17(18)14(4)9-10-15-13(3)8-7-11-16(15,5)6/h9-10,12H,7-8,11H2,1-6H3
InChIKeyRKEMUHLXKZGNJZ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.45
Rot. Bonds3

About N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide

N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide (PubChem CID 175832905) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide.

Molecular Properties

Compound NameN-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
PubChem CID175832905
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC NameN-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
SMILESCC1=C(C=CC(C)=[N+]([O-])C(C)C)C(C)(C)CCC1
InChIInChI=1S/C16H27NO/c1-12(2)17(18)14(4)9-10-15-13(3)8-7-11-16(15,5)6/h9-10,12H,7-8,11H2,1-6H3
InChIKeyRKEMUHLXKZGNJZ-UHFFFAOYSA-N
XLogP4.45
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
The IUPAC name of N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide (CID 175832905) is N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide.
What is the SMILES notation for N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
The canonical SMILES for N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide is CC1=C(C=CC(C)=[N+]([O-])C(C)C)C(C)(C)CCC1.
What is the InChIKey of N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
The InChIKey is RKEMUHLXKZGNJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-12(2)17(18)14(4)9-10-15-13(3)8-7-11-16(15,5)6/h9-10,12H,7-8,11H2,1-6H3.
What are the key properties of N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide has a molecular weight of 249.40 g/mol, XLogP of 4.45, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide is sourced from PubChem (CID 175832905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).