1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane

C21H37FO — CID 19695478

IUPAC1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
SMILESCCOC1CCC(C2CCC(CCC/C=C/CCF)CC2)CC1
InChIInChI=1S/C21H37FO/c1-2-23-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-3-5-7-17-22/h3,5,18-21H,2,4,6-17H2,1H3/b5-3+
InChIKeyDGMIZBPNLVONQK-HWKANZROSA-N
MW324.52 g/mol
LogP6.47
Rot. Bonds9

About 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane

1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane (PubChem CID 19695478) has the molecular formula C21H37FO and a molecular weight of 324.52 g/mol. Its IUPAC name is 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
PubChem CID19695478
Molecular FormulaC21H37FO
Molecular Weight324.52 g/mol
Exact Mass324.28
IUPAC Name1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
SMILESCCOC1CCC(C2CCC(CCC/C=C/CCF)CC2)CC1
InChIInChI=1S/C21H37FO/c1-2-23-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-3-5-7-17-22/h3,5,18-21H,2,4,6-17H2,1H3/b5-3+
InChIKeyDGMIZBPNLVONQK-HWKANZROSA-N
XLogP6.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.52
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane (CID 19695478) is 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane is CCOC1CCC(C2CCC(CCC/C=C/CCF)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane?
The InChIKey is DGMIZBPNLVONQK-HWKANZROSA-N. The full InChI is InChI=1S/C21H37FO/c1-2-23-21-15-13-20(14-16-21)19-11-9-18(10-12-19)8-6-4-3-5-7-17-22/h3,5,18-21H,2,4,6-17H2,1H3/b5-3+.
What are the key properties of 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane?
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane has a molecular weight of 324.52 g/mol, XLogP of 6.47, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19695478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).