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

C20H35NO — CID 44626559

IUPAC(E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C20H35NO/c1-6-7-8-9-10-16-22-21-18(3)13-14-19-17(2)12-11-15-20(19,4)5/h12-14,19H,6-11,15-16H2,1-5H3/b14-13+,21-18+
InChIKeyKGMOVWMQGKWYLX-OQIURNAJSA-N
MW305.51 g/mol
LogP6.29
Rot. Bonds9

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

(E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626559) has the molecular formula C20H35NO and a molecular weight of 305.51 g/mol. Its IUPAC name is (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626559
Molecular FormulaC20H35NO
Molecular Weight305.51 g/mol
Exact Mass305.27
IUPAC Name(E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C20H35NO/c1-6-7-8-9-10-16-22-21-18(3)13-14-19-17(2)12-11-15-20(19,4)5/h12-14,19H,6-11,15-16H2,1-5H3/b14-13+,21-18+
InChIKeyKGMOVWMQGKWYLX-OQIURNAJSA-N
XLogP6.29
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.51
LogP ≤ 56.29
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-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626559) is (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is KGMOVWMQGKWYLX-OQIURNAJSA-N. The full InChI is InChI=1S/C20H35NO/c1-6-7-8-9-10-16-22-21-18(3)13-14-19-17(2)12-11-15-20(19,4)5/h12-14,19H,6-11,15-16H2,1-5H3/b14-13+,21-18+.
What are the key properties of (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 305.51 g/mol, XLogP of 6.29, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-heptoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).