2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane

C18H28F2O — CID 20599686

IUPAC2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(CCC=C(F)F)CC2)OC1
InChIInChI=1S/C18H28F2O/c1-2-4-15-9-12-17(21-13-15)16-10-7-14(8-11-16)5-3-6-18(19)20/h2,4,6,14-17H,3,5,7-13H2,1H3/b4-2+
InChIKeyPURXCIIRVYXYSQ-DUXPYHPUSA-N
MW298.42 g/mol
LogP5.72
Rot. Bonds5

About 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane

2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane (PubChem CID 20599686) has the molecular formula C18H28F2O and a molecular weight of 298.42 g/mol. Its IUPAC name is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane.

Molecular Properties

Compound Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
PubChem CID20599686
Molecular FormulaC18H28F2O
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
SMILESC/C=C/C1CCC(C2CCC(CCC=C(F)F)CC2)OC1
InChIInChI=1S/C18H28F2O/c1-2-4-15-9-12-17(21-13-15)16-10-7-14(8-11-16)5-3-6-18(19)20/h2,4,6,14-17H,3,5,7-13H2,1H3/b4-2+
InChIKeyPURXCIIRVYXYSQ-DUXPYHPUSA-N
XLogP5.72
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.42
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-ethoxy-4-[2-[4-[(E)-5-fluoropent-1-enyl]cyclohexyl]ethyl]cyclohexane
CID 19695215
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-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
2-(2,2-difluoroethenyl)-5-[4-[4-[2-[4-[(E)-prop-1-enyl]cyclohexyl]ethyl]cyclohexyl]cyclohexyl]oxane
CID 20599464
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[(E)-2-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]ethenyl]-5-pentyloxane
CID 20599491
2-[(E)-2-[4-(5,5-difluoropent-4-enyl)cyclohexyl]ethenyl]-5-[4-[(E)-prop-1-enyl]cyclohexyl]oxane
CID 20599526
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-[2-(4-ethylcyclohexyl)ethyl]oxane
CID 20599539
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 20599556
2-[4-(2,2-Difluoroethenyl)cyclohexyl]-5-propyloxane
CID 20599558

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
The IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane (CID 20599686) is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane.
What is the SMILES notation for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
The canonical SMILES for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane is C/C=C/C1CCC(C2CCC(CCC=C(F)F)CC2)OC1.
What is the InChIKey of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
The InChIKey is PURXCIIRVYXYSQ-DUXPYHPUSA-N. The full InChI is InChI=1S/C18H28F2O/c1-2-4-15-9-12-17(21-13-15)16-10-7-14(8-11-16)5-3-6-18(19)20/h2,4,6,14-17H,3,5,7-13H2,1H3/b4-2+.
What are the key properties of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane?
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane has a molecular weight of 298.42 g/mol, XLogP of 5.72, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane is sourced from PubChem (CID 20599686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).