1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine

C20H32FNO2 — CID 134405162

IUPAC1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine
SMILESC=C(F)/C=C\C(=C/CN1CCC(O/C(C)=C/CC)C(C)C1)OCC
InChIInChI=1S/C20H32FNO2/c1-6-8-18(5)24-20-12-14-22(15-16(20)3)13-11-19(23-7-2)10-9-17(4)21/h8-11,16,20H,4,6-7,12-15H2,1-3,5H3/b10-9-,18-8+,19-11+
InChIKeyFUGAUKQKWMVUAK-XMKCYJDCSA-N
MW337.48 g/mol
LogP4.99
Rot. Bonds9

About 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine

1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine (PubChem CID 134405162) has the molecular formula C20H32FNO2 and a molecular weight of 337.48 g/mol. Its IUPAC name is 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine.

Molecular Properties

Compound Name1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine
PubChem CID134405162
Molecular FormulaC20H32FNO2
Molecular Weight337.48 g/mol
Exact Mass337.24
IUPAC Name1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine
SMILESC=C(F)/C=C\C(=C/CN1CCC(O/C(C)=C/CC)C(C)C1)OCC
InChIInChI=1S/C20H32FNO2/c1-6-8-18(5)24-20-12-14-22(15-16(20)3)13-11-19(23-7-2)10-9-17(4)21/h8-11,16,20H,4,6-7,12-15H2,1-3,5H3/b10-9-,18-8+,19-11+
InChIKeyFUGAUKQKWMVUAK-XMKCYJDCSA-N
XLogP4.99
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.48
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine?
The IUPAC name of 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine (CID 134405162) is 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine.
What is the SMILES notation for 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine?
The canonical SMILES for 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine is C=C(F)/C=C\C(=C/CN1CCC(O/C(C)=C/CC)C(C)C1)OCC.
What is the InChIKey of 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine?
The InChIKey is FUGAUKQKWMVUAK-XMKCYJDCSA-N. The full InChI is InChI=1S/C20H32FNO2/c1-6-8-18(5)24-20-12-14-22(15-16(20)3)13-11-19(23-7-2)10-9-17(4)21/h8-11,16,20H,4,6-7,12-15H2,1-3,5H3/b10-9-,18-8+,19-11+.
What are the key properties of 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine?
1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine has a molecular weight of 337.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z)-3-ethoxy-6-fluorohepta-2,4,6-trienyl]-3-methyl-4-[(E)-pent-2-en-2-yl]oxypiperidine is sourced from PubChem (CID 134405162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).