5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane

C18H28F2O — CID 20599921

IUPAC5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C18H28F2O/c1-2-3-4-5-17-11-10-16(13-21-17)15-8-6-14(7-9-15)12-18(19)20/h2-3,12,14-17H,4-11,13H2,1H3/b3-2+
InChIKeyOOLOMMKJKGRBDO-NSCUHMNNSA-N
MW298.42 g/mol
LogP5.72
Rot. Bonds5

About 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane

5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane (PubChem CID 20599921) has the molecular formula C18H28F2O and a molecular weight of 298.42 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane
PubChem CID20599921
Molecular FormulaC18H28F2O
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C18H28F2O/c1-2-3-4-5-17-11-10-16(13-21-17)15-8-6-14(7-9-15)12-18(19)20/h2-3,12,14-17H,4-11,13H2,1H3/b3-2+
InChIKeyOOLOMMKJKGRBDO-NSCUHMNNSA-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-[(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
1-[(E)-6-fluorohex-2-enyl]-4-[4-[4-(1-methoxyethyl)cyclohexyl]cyclohexyl]cyclohexane
CID 19695252
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-[(E)-5-fluorohept-3-enyl]-4-[4-(4-propoxycyclohexyl)cyclohexyl]cyclohexane
CID 19695469
1-ethoxy-4-[4-[(E)-7-fluorohept-4-enyl]cyclohexyl]cyclohexane
CID 19695478
1-(2,2-Difluoroethenyl)-4-(4-dodecoxycyclohexyl)cyclohexane
CID 19842702
1-(2,2-Difluoroethenyl)-4-(4-ethoxycyclohexyl)cyclohexane
CID 19842730
1-Decoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842733

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The IUPAC name of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane (CID 20599921) is 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane.
What is the SMILES notation for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The canonical SMILES for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(C2CCC(C=C(F)F)CC2)CO1.
What is the InChIKey of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The InChIKey is OOLOMMKJKGRBDO-NSCUHMNNSA-N. The full InChI is InChI=1S/C18H28F2O/c1-2-3-4-5-17-11-10-16(13-21-17)15-8-6-14(7-9-15)12-18(19)20/h2-3,12,14-17H,4-11,13H2,1H3/b3-2+.
What are the key properties of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-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 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 20599921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).