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

C21H35F — CID 15451730

IUPAC1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(/C=C/CCCF)CC2)CC1
InChIInChI=1S/C21H35F/c1-2-3-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-4-6-17-22/h2,5,8,18-21H,1,3-4,6-7,9-17H2/b8-5+
InChIKeyYEPNNBVLXBSXPK-VMPITWQZSA-N
MW306.51 g/mol
LogP6.87
Rot. Bonds8

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

1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane (PubChem CID 15451730) has the molecular formula C21H35F and a molecular weight of 306.51 g/mol. Its IUPAC name is 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane
PubChem CID15451730
Molecular FormulaC21H35F
Molecular Weight306.51 g/mol
Exact Mass306.27
IUPAC Name1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane
SMILESC=CCCC1CCC(C2CCC(/C=C/CCCF)CC2)CC1
InChIInChI=1S/C21H35F/c1-2-3-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-4-6-17-22/h2,5,8,18-21H,1,3-4,6-7,9-17H2/b8-5+
InChIKeyYEPNNBVLXBSXPK-VMPITWQZSA-N
XLogP6.87
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.51
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane (CID 15451730) is 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane is C=CCCC1CCC(C2CCC(/C=C/CCCF)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane?
The InChIKey is YEPNNBVLXBSXPK-VMPITWQZSA-N. The full InChI is InChI=1S/C21H35F/c1-2-3-7-18-9-13-20(14-10-18)21-15-11-19(12-16-21)8-5-4-6-17-22/h2,5,8,18-21H,1,3-4,6-7,9-17H2/b8-5+.
What are the key properties of 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane?
1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane has a molecular weight of 306.51 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-4-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 15451730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).