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

C18H31NO — CID 44626451

IUPAC(E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C18H31NO/c1-6-7-8-14-20-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12,17H,6-9,13-14H2,1-5H3/b12-11+,19-16+
InChIKeyGXGGVSQWTHYNMT-NXOKQZBISA-N
MW277.45 g/mol
LogP5.51
Rot. Bonds7

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

(E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (PubChem CID 44626451) has the molecular formula C18H31NO and a molecular weight of 277.45 g/mol. Its IUPAC name is (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.

Molecular Properties

Compound Name(E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
PubChem CID44626451
Molecular FormulaC18H31NO
Molecular Weight277.45 g/mol
Exact Mass277.24
IUPAC Name(E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine
SMILESCCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C
InChIInChI=1S/C18H31NO/c1-6-7-8-14-20-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12,17H,6-9,13-14H2,1-5H3/b12-11+,19-16+
InChIKeyGXGGVSQWTHYNMT-NXOKQZBISA-N
XLogP5.51
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.45
LogP ≤ 55.51
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-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The IUPAC name of (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine (CID 44626451) is (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine.
What is the SMILES notation for (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The canonical SMILES for (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is CCCCCO/N=C(C)/C=C/C1C(C)=CCCC1(C)C.
What is the InChIKey of (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
The InChIKey is GXGGVSQWTHYNMT-NXOKQZBISA-N. The full InChI is InChI=1S/C18H31NO/c1-6-7-8-14-20-19-16(3)11-12-17-15(2)10-9-13-18(17,4)5/h10-12,17H,6-9,13-14H2,1-5H3/b12-11+,19-16+.
What are the key properties of (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine?
(E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine has a molecular weight of 277.45 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,E)-N-pentoxy-4-(2,6,6-trimethylcyclohex-2-en-1-yl)but-3-en-2-imine is sourced from PubChem (CID 44626451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).