1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane

C20H32F2 — CID 100989114

IUPAC1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane
SMILESC=CCCC1(F)CCC(CCC2(F)CCC(C=C)CC2)CC1
InChIInChI=1S/C20H32F2/c1-3-5-11-19(21)14-8-18(9-15-19)10-16-20(22)12-6-17(4-2)7-13-20/h3-4,17-18H,1-2,5-16H2
InChIKeyHESYQEMNBPOQMQ-UHFFFAOYSA-N
MW310.47 g/mol
LogP6.72
Rot. Bonds7

About 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane

1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane (PubChem CID 100989114) has the molecular formula C20H32F2 and a molecular weight of 310.47 g/mol. Its IUPAC name is 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane.

Molecular Properties

Compound Name1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane
PubChem CID100989114
Molecular FormulaC20H32F2
Molecular Weight310.47 g/mol
Exact Mass310.25
IUPAC Name1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane
SMILESC=CCCC1(F)CCC(CCC2(F)CCC(C=C)CC2)CC1
InChIInChI=1S/C20H32F2/c1-3-5-11-19(21)14-8-18(9-15-19)10-16-20(22)12-6-17(4-2)7-13-20/h3-4,17-18H,1-2,5-16H2
InChIKeyHESYQEMNBPOQMQ-UHFFFAOYSA-N
XLogP6.72
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.47
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(trans,trans)-4-Ethenyl-4'-propyl-1,1'-bicyclohexyl
CID 12097469
(trans,trans)-4-Pentyl-4'-vinyl-1,1'-bi(cyclohexane)
CID 19937987
bVbcH
CID 18341918
1-But-3-enyl-4-(4-propylcyclohexyl)cyclohexane
CID 19365402
(trans,trans)-4-Butyl-4'-ethenyl-1,1'-bicyclohexyl
CID 19702460
4-Ethenyl-4'-ethyl-1,1'-bi(cyclohexane)
CID 21662229
4-(But-3-EN-1-YL)-4'-pentyl-1,1'-BI(cyclohexane)
CID 53487173
4-(But-3-en-1-yl)-4'-ethyl-1,1'-bi(cyclohexane)
CID 53487174
1-butyl-4-[4-[(E)-1,2-difluoroethenyl]cyclohexyl]cyclohexane
CID 134932160
1-butyl-4-[4-[(Z)-2,3-difluoroprop-2-enyl]cyclohexyl]cyclohexane
CID 134932161
1-butyl-4-[4-[(E)-3,4-difluorobut-3-enyl]cyclohexyl]cyclohexane
CID 134932978
1-(1-Fluoroethenyl)-4-(4-propylcyclohexyl)cyclohexane
CID 178336998

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane?
The IUPAC name of 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane (CID 100989114) is 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane.
What is the SMILES notation for 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane?
The canonical SMILES for 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane is C=CCCC1(F)CCC(CCC2(F)CCC(C=C)CC2)CC1.
What is the InChIKey of 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane?
The InChIKey is HESYQEMNBPOQMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F2/c1-3-5-11-19(21)14-8-18(9-15-19)10-16-20(22)12-6-17(4-2)7-13-20/h3-4,17-18H,1-2,5-16H2.
What are the key properties of 1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane?
1-but-3-enyl-4-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane has a molecular weight of 310.47 g/mol, XLogP of 6.72, 7 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-[2-(4-ethenyl-1-fluorocyclohexyl)ethyl]-1-fluorocyclohexane is sourced from PubChem (CID 100989114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).