(E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine

C14H23NO — CID 44628017

IUPAC(E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H23NO/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-16-5/h7-9,13H,6,10H2,1-5H3/b9-8+,15-12+
InChIKeyAELHASQYTOGISV-BRBUPDJYSA-N
MW221.34 g/mol
LogP3.95
Rot. Bonds3

About (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine

(E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44628017) has the molecular formula C14H23NO and a molecular weight of 221.34 g/mol. Its IUPAC name is (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44628017
Molecular FormulaC14H23NO
Molecular Weight221.34 g/mol
Exact Mass221.18
IUPAC Name(E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C14H23NO/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-16-5/h7-9,13H,6,10H2,1-5H3/b9-8+,15-12+
InChIKeyAELHASQYTOGISV-BRBUPDJYSA-N
XLogP3.95
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.34
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44628017) is (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is AELHASQYTOGISV-BRBUPDJYSA-N. The full InChI is InChI=1S/C14H23NO/c1-11-7-6-10-14(3,4)13(11)9-8-12(2)15-16-5/h7-9,13H,6,10H2,1-5H3/b9-8+,15-12+.
What are the key properties of (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 221.34 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-methoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44628017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).