1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

C26H45F — CID 19695385

IUPAC1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C26H45F/c1-2-3-6-21-8-12-23(13-9-21)25-16-18-26(19-17-25)24-14-10-22(11-15-24)7-4-5-20-27/h4,7,21-26H,2-3,5-6,8-20H2,1H3/b7-4+
InChIKeyJHHNFRYOQPIDSW-QPJJXVBHSA-N
MW376.64 g/mol
LogP8.51
Rot. Bonds8

About 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane

1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (PubChem CID 19695385) has the molecular formula C26H45F and a molecular weight of 376.64 g/mol. Its IUPAC name is 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.

Molecular Properties

Compound Name1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
PubChem CID19695385
Molecular FormulaC26H45F
Molecular Weight376.64 g/mol
Exact Mass376.35
IUPAC Name1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane
SMILESCCCCC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1
InChIInChI=1S/C26H45F/c1-2-3-6-21-8-12-23(13-9-21)25-16-18-26(19-17-25)24-14-10-22(11-15-24)7-4-5-20-27/h4,7,21-26H,2-3,5-6,8-20H2,1H3/b7-4+
InChIKeyJHHNFRYOQPIDSW-QPJJXVBHSA-N
XLogP8.51
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.64
LogP ≤ 58.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The IUPAC name of 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane (CID 19695385) is 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane.
What is the SMILES notation for 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The canonical SMILES for 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is CCCCC1CCC(C2CCC(C3CCC(/C=C/CCF)CC3)CC2)CC1.
What is the InChIKey of 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
The InChIKey is JHHNFRYOQPIDSW-QPJJXVBHSA-N. The full InChI is InChI=1S/C26H45F/c1-2-3-6-21-8-12-23(13-9-21)25-16-18-26(19-17-25)24-14-10-22(11-15-24)7-4-5-20-27/h4,7,21-26H,2-3,5-6,8-20H2,1H3/b7-4+.
What are the key properties of 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane?
1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane has a molecular weight of 376.64 g/mol, XLogP of 8.51, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]cyclohexane is sourced from PubChem (CID 19695385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).