2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane

C20H34F2O — CID 20599454

IUPAC2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
SMILESCCCCCC1CCC(CCC2CCC(C=C(F)F)OC2)CC1
InChIInChI=1S/C20H34F2O/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(23-15-18)14-20(21)22/h14,16-19H,2-13,15H2,1H3
InChIKeyISVBHMBCMWMZJB-UHFFFAOYSA-N
MW328.49 g/mol
LogP6.73
Rot. Bonds8

About 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane

2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane (PubChem CID 20599454) has the molecular formula C20H34F2O and a molecular weight of 328.49 g/mol. Its IUPAC name is 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane.

Molecular Properties

Compound Name2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
PubChem CID20599454
Molecular FormulaC20H34F2O
Molecular Weight328.49 g/mol
Exact Mass328.26
IUPAC Name2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane
SMILESCCCCCC1CCC(CCC2CCC(C=C(F)F)OC2)CC1
InChIInChI=1S/C20H34F2O/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(23-15-18)14-20(21)22/h14,16-19H,2-13,15H2,1H3
InChIKeyISVBHMBCMWMZJB-UHFFFAOYSA-N
XLogP6.73
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.49
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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
1-Butoxy-4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexane
CID 19842747
1-(2,2-Difluoroethenyl)-4-(4-propoxycyclohexyl)cyclohexane
CID 19842752
1-(2,2-Difluoroethenyl)-4-(4-pentoxycyclohexyl)cyclohexane
CID 19842753
1-(2,2-Difluoroethenyl)-4-(4-hexoxycyclohexyl)cyclohexane
CID 19842772
1-(2,2-Difluoroethenyl)-4-(4-octoxycyclohexyl)cyclohexane
CID 19842845
1-(2,2-Difluoroethenyl)-4-(4-heptoxycyclohexyl)cyclohexane
CID 19842878
1-(2,2-Difluoroethenyl)-4-(4-undecoxycyclohexyl)cyclohexane
CID 19842897
1-(2,2-Difluoroethenyl)-4-(4-nonoxycyclohexyl)cyclohexane
CID 19842902
2-(2,2-Difluoroethenyl)-5-[2-[4-[4-(4-propylcyclohexyl)cyclohexyl]cyclohexyl]ethyl]oxane
CID 20599452

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane?
The IUPAC name of 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane (CID 20599454) is 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane.
What is the SMILES notation for 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane?
The canonical SMILES for 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane is CCCCCC1CCC(CCC2CCC(C=C(F)F)OC2)CC1.
What is the InChIKey of 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane?
The InChIKey is ISVBHMBCMWMZJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34F2O/c1-2-3-4-5-16-6-8-17(9-7-16)10-11-18-12-13-19(23-15-18)14-20(21)22/h14,16-19H,2-13,15H2,1H3.
What are the key properties of 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane?
2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane has a molecular weight of 328.49 g/mol, XLogP of 6.73, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoroethenyl)-5-[2-(4-pentylcyclohexyl)ethyl]oxane is sourced from PubChem (CID 20599454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).