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

C19H31NO — CID 44517907

IUPAC(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
SMILESCC1=C(/C=C/C(C)=[N+](/[O-])C2CCCCC2)C(C)(C)CCC1
InChIInChI=1S/C19H31NO/c1-15-9-8-14-19(3,4)18(15)13-12-16(2)20(21)17-10-6-5-7-11-17/h12-13,17H,5-11,14H2,1-4H3/b13-12+,20-16+
InChIKeyNXSOBTCOPVMSDK-QHRGAKLKSA-N
MW289.46 g/mol
LogP5.37
Rot. Bonds3

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

(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide (PubChem CID 44517907) has the molecular formula C19H31NO and a molecular weight of 289.46 g/mol. Its IUPAC name is (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide.

Molecular Properties

Compound Name(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
PubChem CID44517907
Molecular FormulaC19H31NO
Molecular Weight289.46 g/mol
Exact Mass289.24
IUPAC Name(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
SMILESCC1=C(/C=C/C(C)=[N+](/[O-])C2CCCCC2)C(C)(C)CCC1
InChIInChI=1S/C19H31NO/c1-15-9-8-14-19(3,4)18(15)13-12-16(2)20(21)17-10-6-5-7-11-17/h12-13,17H,5-11,14H2,1-4H3/b13-12+,20-16+
InChIKeyNXSOBTCOPVMSDK-QHRGAKLKSA-N
XLogP5.37
TPSA26.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.46
LogP ≤ 55.37
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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Related Compounds

(E)-N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
CID 170783276
N-cyclohexyl-1-(2,6,6-trimethylcyclohexen-1-yl)ethanimine oxide
CID 134997837
(4aR)-2-(1-methylcyclohexyl)-1-oxido-4a,5,6,7,8,8a-hexahydroquinolin-1-ium
CID 138970199
3-ethenyl-6-ethyl-8a-methyl-7,8-dihydro-1H-isoquinoline
CID 123743908
(E)-N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
CID 170783250
N-propan-2-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
CID 175832905
(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide
CID 177568752

Frequently Asked Questions

What is the IUPAC name of (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
The IUPAC name of (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide (CID 44517907) is (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide.
What is the SMILES notation for (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
The canonical SMILES for (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide is CC1=C(/C=C/C(C)=[N+](/[O-])C2CCCCC2)C(C)(C)CCC1.
What is the InChIKey of (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
The InChIKey is NXSOBTCOPVMSDK-QHRGAKLKSA-N. The full InChI is InChI=1S/C19H31NO/c1-15-9-8-14-19(3,4)18(15)13-12-16(2)20(21)17-10-6-5-7-11-17/h12-13,17H,5-11,14H2,1-4H3/b13-12+,20-16+.
What are the key properties of (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide?
(E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide has a molecular weight of 289.46 g/mol, XLogP of 5.37, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-cyclohexyl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-imine oxide is sourced from PubChem (CID 44517907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).