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

C28H44F2O — CID 20599869

IUPAC5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CO4)CC3)CC2)CC1
InChIInChI=1S/C28H44F2O/c1-2-3-20-4-7-22(8-5-20)23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-6-21(19-31-27)18-28(29)30/h2-3,18,20-27H,4-17,19H2,1H3/b3-2+
InChIKeyBPQJCSGMPYVOQO-NSCUHMNNSA-N
MW434.66 g/mol
LogP8.56
Rot. Bonds5

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

5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane (PubChem CID 20599869) has the molecular formula C28H44F2O and a molecular weight of 434.66 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane.

Molecular Properties

Compound Name5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane
PubChem CID20599869
Molecular FormulaC28H44F2O
Molecular Weight434.66 g/mol
Exact Mass434.34
IUPAC Name5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane
SMILESC/C=C/C1CCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CO4)CC3)CC2)CC1
InChIInChI=1S/C28H44F2O/c1-2-3-20-4-7-22(8-5-20)23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-6-21(19-31-27)18-28(29)30/h2-3,18,20-27H,4-17,19H2,1H3/b3-2+
InChIKeyBPQJCSGMPYVOQO-NSCUHMNNSA-N
XLogP8.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.66
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane with MolForge

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Related Compounds

2-(2,2-difluoroethenyl)-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 20599472
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-propyloxane
CID 20599558
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
1-[(E)-prop-1-enyl]-4-[(E)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]ethenyl]cyclohexane
CID 59431504
5-[(E)-2-[4-(2,2-difluoroethenyl)cyclohexyl]ethenyl]-2-(4-methylcyclohexyl)-1,3-dioxane
CID 162548124
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-[(E)-pent-3-enyl]oxane
CID 20599968
5-(4-ethoxy-2,3-difluorophenyl)-2-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]oxane
CID 58021249
2-[4-(2,3-difluoro-4-methoxyphenyl)cyclohexyl]-5-[(E)-prop-1-enyl]oxane
CID 58021302
5-[4-[4-(4-ethoxy-2,3-difluorophenyl)cyclohexyl]cyclohexyl]-2-(4-prop-1-enylcyclohexyl)oxane
CID 91556430
2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 20599644
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
4-[(E)-prop-1-enyl]cyclohexan-1-ol
CID 14498680

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane?
The IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane (CID 20599869) is 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane.
What is the SMILES notation for 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane?
The canonical SMILES for 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane is C/C=C/C1CCC(C2CCC(C3CCC(C4CCC(C=C(F)F)CO4)CC3)CC2)CC1.
What is the InChIKey of 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane?
The InChIKey is BPQJCSGMPYVOQO-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H44F2O/c1-2-3-20-4-7-22(8-5-20)23-9-11-24(12-10-23)25-13-15-26(16-14-25)27-17-6-21(19-31-27)18-28(29)30/h2-3,18,20-27H,4-17,19H2,1H3/b3-2+.
What are the key properties of 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane?
5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane has a molecular weight of 434.66 g/mol, XLogP of 8.56, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-difluoroethenyl)-2-[4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]cyclohexyl]cyclohexyl]oxane is sourced from PubChem (CID 20599869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).