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

C17H29NO — CID 44626447

IUPAC(E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H29NO/c1-6-7-13-19-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h9-11,16H,6-8,12-13H2,1-5H3/b11-10+,18-15+
InChIKeyRZBLAEDHVXNGPL-LNCIWOMLSA-N
MW263.42 g/mol
LogP5.12
Rot. Bonds6

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

(E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626447) has the molecular formula C17H29NO and a molecular weight of 263.42 g/mol. Its IUPAC name is (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626447
Molecular FormulaC17H29NO
Molecular Weight263.42 g/mol
Exact Mass263.22
IUPAC Name(E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C17H29NO/c1-6-7-13-19-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h9-11,16H,6-8,12-13H2,1-5H3/b11-10+,18-15+
InChIKeyRZBLAEDHVXNGPL-LNCIWOMLSA-N
XLogP5.12
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500263.42
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626447) is (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is RZBLAEDHVXNGPL-LNCIWOMLSA-N. The full InChI is InChI=1S/C17H29NO/c1-6-7-13-19-18-15(3)10-11-16-14(2)9-8-12-17(16,4)5/h9-11,16H,6-8,12-13H2,1-5H3/b11-10+,18-15+.
What are the key properties of (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 263.42 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-butoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).