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

C30H48F2O — CID 20599968

IUPAC5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C30H48F2O/c1-2-3-4-5-29-19-18-28(21-33-29)27-16-14-26(15-17-27)25-12-10-24(11-13-25)23-8-6-22(7-9-23)20-30(31)32/h2-3,20,22-29H,4-19,21H2,1H3/b3-2+
InChIKeyAZBHJRIJRRYAOR-NSCUHMNNSA-N
MW462.71 g/mol
LogP9.34
Rot. Bonds7

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

5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane (PubChem CID 20599968) has the molecular formula C30H48F2O and a molecular weight of 462.71 g/mol. Its IUPAC name is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane.

Molecular Properties

Compound Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
PubChem CID20599968
Molecular FormulaC30H48F2O
Molecular Weight462.71 g/mol
Exact Mass462.37
IUPAC Name5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
SMILESC/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1
InChIInChI=1S/C30H48F2O/c1-2-3-4-5-29-19-18-28(21-33-29)27-16-14-26(15-17-27)25-12-10-24(11-13-25)23-8-6-22(7-9-23)20-30(31)32/h2-3,20,22-29H,4-19,21H2,1H3/b3-2+
InChIKeyAZBHJRIJRRYAOR-NSCUHMNNSA-N
XLogP9.34
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.71
LogP ≤ 59.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane
CID 20599940
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599896
1-but-3-enyl-4-(4-but-3-enylcyclohexyl)cyclohexane;1-but-3-enyl-4-(4-ethenylcyclohexyl)cyclohexane;1-but-3-enyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-but-3-enyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-(2,2-difluoroethenyl)-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-(4-ethenylcyclohexyl)cyclohexane;1-ethenyl-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-ethenyl-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-[(E)-pent-3-enyl]-4-[4-[(E)-pent-3-enyl]cyclohexyl]cyclohexane;1-[(E)-pent-3-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane;1-[(E)-prop-1-enyl]-4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexane
CID 158770701
2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 20600013
5-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-2-pent-3-enyloxane
CID 90801005
5-[4-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 58021312
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599496
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599483
5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane
CID 20599869
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508
2-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-5-(4-ethenylcyclohexyl)-1,3-dioxane
CID 20599587

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The IUPAC name of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane (CID 20599968) is 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane.
What is the SMILES notation for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The canonical SMILES for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane is C/C=C/CCC1CCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CC4)CC3)CC2)CO1.
What is the InChIKey of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
The InChIKey is AZBHJRIJRRYAOR-NSCUHMNNSA-N. The full InChI is InChI=1S/C30H48F2O/c1-2-3-4-5-29-19-18-28(21-33-29)27-16-14-26(15-17-27)25-12-10-24(11-13-25)23-8-6-22(7-9-23)20-30(31)32/h2-3,20,22-29H,4-19,21H2,1H3/b3-2+.
What are the key properties of 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane?
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane has a molecular weight of 462.71 g/mol, XLogP of 9.34, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane is sourced from PubChem (CID 20599968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).