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

C17H29NO — CID 44626449

IUPAC(E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)=N/OCC(C)C
InChIInChI=1S/C17H29NO/c1-13(2)12-19-18-15(4)9-10-16-14(3)8-7-11-17(16,5)6/h8-10,13,16H,7,11-12H2,1-6H3/b10-9+,18-15+
InChIKeyAWQOOUGJNQTWGX-FMAJSODUSA-N
MW263.43 g/mol
LogP4.97
Rot. Bonds5

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

(E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626449) has the molecular formula C17H29NO and a molecular weight of 263.43 g/mol. Its IUPAC name is (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626449
Molecular FormulaC17H29NO
Molecular Weight263.43 g/mol
Exact Mass263.22
IUPAC Name(E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCC1=CCCC(C)(C)C1/C=C/C(C)=N/OCC(C)C
InChIInChI=1S/C17H29NO/c1-13(2)12-19-18-15(4)9-10-16-14(3)8-7-11-17(16,5)6/h8-10,13,16H,7,11-12H2,1-6H3/b10-9+,18-15+
InChIKeyAWQOOUGJNQTWGX-FMAJSODUSA-N
XLogP4.97
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.43
LogP ≤ 54.97
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-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626449) is (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CC1=CCCC(C)(C)C1/C=C/C(C)=N/OCC(C)C.
What is the InChIKey of (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is AWQOOUGJNQTWGX-FMAJSODUSA-N. The full InChI is InChI=1S/C17H29NO/c1-13(2)12-19-18-15(4)9-10-16-14(3)8-7-11-17(16,5)6/h8-10,13,16H,7,11-12H2,1-6H3/b10-9+,18-15+.
What are the key properties of (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 263.43 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-(2-methylpropoxy)-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).