4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene

C22H37FO — CID 19695409

IUPAC4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
SMILESCOC1CCC(CCC2=CCC(CC/C=C/CCCF)CC2)CC1
InChIInChI=1S/C22H37FO/c1-24-22-16-14-21(15-17-22)13-12-20-10-8-19(9-11-20)7-5-3-2-4-6-18-23/h2-3,10,19,21-22H,4-9,11-18H2,1H3/b3-2+
InChIKeyDRJRFFXCUFEVAI-NSCUHMNNSA-N
MW336.54 g/mol
LogP6.78
Rot. Bonds10

About 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene

4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene (PubChem CID 19695409) has the molecular formula C22H37FO and a molecular weight of 336.54 g/mol. Its IUPAC name is 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene.

Molecular Properties

Compound Name4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
PubChem CID19695409
Molecular FormulaC22H37FO
Molecular Weight336.54 g/mol
Exact Mass336.28
IUPAC Name4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene
SMILESCOC1CCC(CCC2=CCC(CC/C=C/CCCF)CC2)CC1
InChIInChI=1S/C22H37FO/c1-24-22-16-14-21(15-17-22)13-12-20-10-8-19(9-11-20)7-5-3-2-4-6-18-23/h2-3,10,19,21-22H,4-9,11-18H2,1H3/b3-2+
InChIKeyDRJRFFXCUFEVAI-NSCUHMNNSA-N
XLogP6.78
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.54
LogP ≤ 56.78
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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Related Compounds

1-(difluoromethoxy)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 18657538
1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
CID 18657553
1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
1-[(E)-7-fluorohept-1-enyl]-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695231
1-butoxy-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
CID 19695245
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
1-(1-ethoxyethyl)-4-[4-[(E)-5-fluoropent-3-enyl]cyclohexyl]cyclohexane
CID 19695327
1-[(E)-6-fluorohex-3-enyl]-4-[2-[4-(1-methoxyethyl)cyclohexyl]ethyl]cyclohexane
CID 19695360
1-[(E)-4-fluorobut-1-enyl]-4-(4-propoxycyclohexyl)cyclohexane
CID 19695441
1-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-Cyclohexyl-4-(5,5,5-trifluoro-4-octoxypent-1-enyl)cyclohexane
CID 53634914

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene?
The IUPAC name of 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene (CID 19695409) is 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene.
What is the SMILES notation for 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene?
The canonical SMILES for 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene is COC1CCC(CCC2=CCC(CC/C=C/CCCF)CC2)CC1.
What is the InChIKey of 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene?
The InChIKey is DRJRFFXCUFEVAI-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H37FO/c1-24-22-16-14-21(15-17-22)13-12-20-10-8-19(9-11-20)7-5-3-2-4-6-18-23/h2-3,10,19,21-22H,4-9,11-18H2,1H3/b3-2+.
What are the key properties of 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene?
4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene has a molecular weight of 336.54 g/mol, XLogP of 6.78, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-7-fluorohept-3-enyl]-1-[2-(4-methoxycyclohexyl)ethyl]cyclohexene is sourced from PubChem (CID 19695409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).