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

C21H37NO — CID 44626561

IUPAC(E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C21H37NO/c1-6-7-8-9-10-11-17-23-22-19(3)14-15-20-18(2)13-12-16-21(20,4)5/h13-15,20H,6-12,16-17H2,1-5H3/b15-14+,22-19+
InChIKeyYTWLKAPPNGELQH-FZNYFPLJSA-N
MW319.53 g/mol
LogP6.68
Rot. Bonds10

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

(E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626561) has the molecular formula C21H37NO and a molecular weight of 319.53 g/mol. Its IUPAC name is (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626561
Molecular FormulaC21H37NO
Molecular Weight319.53 g/mol
Exact Mass319.29
IUPAC Name(E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C21H37NO/c1-6-7-8-9-10-11-17-23-22-19(3)14-15-20-18(2)13-12-16-21(20,4)5/h13-15,20H,6-12,16-17H2,1-5H3/b15-14+,22-19+
InChIKeyYTWLKAPPNGELQH-FZNYFPLJSA-N
XLogP6.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 56.68
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-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626561) is (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is YTWLKAPPNGELQH-FZNYFPLJSA-N. The full InChI is InChI=1S/C21H37NO/c1-6-7-8-9-10-11-17-23-22-19(3)14-15-20-18(2)13-12-16-21(20,4)5/h13-15,20H,6-12,16-17H2,1-5H3/b15-14+,22-19+.
What are the key properties of (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 319.53 g/mol, XLogP of 6.68, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-octoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).