1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane

C21H37FO — CID 67589319

IUPAC1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
SMILESCCOCCC1CCC(C2CCC(CC/C=C/CF)CC2)CC1
InChIInChI=1S/C21H37FO/c1-2-23-17-15-19-9-13-21(14-10-19)20-11-7-18(8-12-20)6-4-3-5-16-22/h3,5,18-21H,2,4,6-17H2,1H3/b5-3+
InChIKeyMQINBBQCKMECNZ-HWKANZROSA-N
MW324.52 g/mol
LogP6.33
Rot. Bonds9

About 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane

1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane (PubChem CID 67589319) has the molecular formula C21H37FO and a molecular weight of 324.52 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
PubChem CID67589319
Molecular FormulaC21H37FO
Molecular Weight324.52 g/mol
Exact Mass324.28
IUPAC Name1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
SMILESCCOCCC1CCC(C2CCC(CC/C=C/CF)CC2)CC1
InChIInChI=1S/C21H37FO/c1-2-23-17-15-19-9-13-21(14-10-19)20-11-7-18(8-12-20)6-4-3-5-16-22/h3,5,18-21H,2,4,6-17H2,1H3/b5-3+
InChIKeyMQINBBQCKMECNZ-HWKANZROSA-N
XLogP6.33
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 ≤ 56.33
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-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane (CID 67589319) is 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane is CCOCCC1CCC(C2CCC(CC/C=C/CF)CC2)CC1.
What is the InChIKey of 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane?
The InChIKey is MQINBBQCKMECNZ-HWKANZROSA-N. The full InChI is InChI=1S/C21H37FO/c1-2-23-17-15-19-9-13-21(14-10-19)20-11-7-18(8-12-20)6-4-3-5-16-22/h3,5,18-21H,2,4,6-17H2,1H3/b5-3+.
What are the key properties of 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane?
1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane has a molecular weight of 324.52 g/mol, XLogP of 6.33, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 67589319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).