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

C19H33NO — CID 44626455

IUPAC(E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C19H33NO/c1-6-7-8-9-15-21-20-17(3)12-13-18-16(2)11-10-14-19(18,4)5/h11-13,18H,6-10,14-15H2,1-5H3/b13-12+,20-17+
InChIKeyRPIJHPOEEDTBPG-UBZACWCHSA-N
MW291.48 g/mol
LogP5.90
Rot. Bonds8

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

(E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626455) has the molecular formula C19H33NO and a molecular weight of 291.48 g/mol. Its IUPAC name is (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626455
Molecular FormulaC19H33NO
Molecular Weight291.48 g/mol
Exact Mass291.26
IUPAC Name(E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C19H33NO/c1-6-7-8-9-15-21-20-17(3)12-13-18-16(2)11-10-14-19(18,4)5/h11-13,18H,6-10,14-15H2,1-5H3/b13-12+,20-17+
InChIKeyRPIJHPOEEDTBPG-UBZACWCHSA-N
XLogP5.90
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.48
LogP ≤ 55.90
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-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626455) is (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is RPIJHPOEEDTBPG-UBZACWCHSA-N. The full InChI is InChI=1S/C19H33NO/c1-6-7-8-9-15-21-20-17(3)12-13-18-16(2)11-10-14-19(18,4)5/h11-13,18H,6-10,14-15H2,1-5H3/b13-12+,20-17+.
What are the key properties of (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 291.48 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-hexoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).