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

C15H25NO — CID 44628019

IUPAC(E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H25NO/c1-6-17-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8-10,14H,6-7,11H2,1-5H3/b10-9+,16-13+
InChIKeyPCAIXNIDNXEXFI-FVTBZGPOSA-N
MW235.37 g/mol
LogP4.34
Rot. Bonds4

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

(E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44628019) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44628019
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name(E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C15H25NO/c1-6-17-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8-10,14H,6-7,11H2,1-5H3/b10-9+,16-13+
InChIKeyPCAIXNIDNXEXFI-FVTBZGPOSA-N
XLogP4.34
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 54.34
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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Related Compounds

(Z,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626452
(E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626449
(E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626447
(Z,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626448
(Z,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626450
(E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626451
(E,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626453
(Z,E)-N-(3-methylbutoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626454
(E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626455
(Z,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626558
(E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626559
(Z,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
CID 44626560

Frequently Asked Questions

What is the IUPAC name of (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44628019) is (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is PCAIXNIDNXEXFI-FVTBZGPOSA-N. The full InChI is InChI=1S/C15H25NO/c1-6-17-16-13(3)9-10-14-12(2)8-7-11-15(14,4)5/h8-10,14H,6-7,11H2,1-5H3/b10-9+,16-13+.
What are the key properties of (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 235.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-ethoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44628019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).