1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane

C21H37FO — CID 54137057

IUPAC1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane
SMILESCCOC1CCC(CCC2CCC(C=CCCCF)CC2)CC1
InChIInChI=1S/C21H37FO/c1-2-23-21-15-13-20(14-16-21)12-11-19-9-7-18(8-10-19)6-4-3-5-17-22/h4,6,18-21H,2-3,5,7-17H2,1H3
InChIKeyNYLSFVBDAVAHJI-UHFFFAOYSA-N
MW324.52 g/mol
LogP6.47
Rot. Bonds9

About 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane

1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane (PubChem CID 54137057) has the molecular formula C21H37FO and a molecular weight of 324.52 g/mol. Its IUPAC name is 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane.

Molecular Properties

Compound Name1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane
PubChem CID54137057
Molecular FormulaC21H37FO
Molecular Weight324.52 g/mol
Exact Mass324.28
IUPAC Name1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane
SMILESCCOC1CCC(CCC2CCC(C=CCCCF)CC2)CC1
InChIInChI=1S/C21H37FO/c1-2-23-21-15-13-20(14-16-21)12-11-19-9-7-18(8-10-19)6-4-3-5-17-22/h4,6,18-21H,2-3,5,7-17H2,1H3
InChIKeyNYLSFVBDAVAHJI-UHFFFAOYSA-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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Related Compounds

1-(difluoromethoxy)-4-[(E)-4-(4-ethylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 18657537
1-(difluoromethoxy)-4-[(E)-4-(4-pentylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 18657538
1-(difluoromethoxy)-4-[(E)-4-(4-propylcyclohexyl)but-3-en-1-ynyl]cyclohexane
CID 18657539
1-ethyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
CID 18657552
1-pentyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
CID 18657553
1-propyl-4-[(E)-4-[4-(trifluoromethoxy)cyclohexyl]but-1-en-3-ynyl]cyclohexane
CID 18657554
(E)-3-[4-[(4-butylcyclohexyl)methoxy]cyclohexyl]-2-fluoroprop-2-enenitrile
CID 19613378
(E)-2-fluoro-3-[4-[(4-heptylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613443
(E)-2-fluoro-3-[4-[(4-pentylcyclohexyl)methoxy]cyclohexyl]prop-2-enenitrile
CID 19613623
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

Frequently Asked Questions

What is the IUPAC name of 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane?
The IUPAC name of 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane (CID 54137057) is 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane.
What is the SMILES notation for 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane?
The canonical SMILES for 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane is CCOC1CCC(CCC2CCC(C=CCCCF)CC2)CC1.
What is the InChIKey of 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane?
The InChIKey is NYLSFVBDAVAHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37FO/c1-2-23-21-15-13-20(14-16-21)12-11-19-9-7-18(8-10-19)6-4-3-5-17-22/h4,6,18-21H,2-3,5,7-17H2,1H3.
What are the key properties of 1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane?
1-ethoxy-4-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]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-[2-[4-(5-fluoropent-1-enyl)cyclohexyl]ethyl]cyclohexane is sourced from PubChem (CID 54137057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).