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

C22H38F2O — CID 20599874

IUPAC5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane
SMILESCCCCCC1CCC(CCCCC2CCC(C=C(F)F)CO2)CC1
InChIInChI=1S/C22H38F2O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-21-15-14-20(17-25-21)16-22(23)24/h16,18-21H,2-15,17H2,1H3
InChIKeyXWVYWWUOMWWCSP-UHFFFAOYSA-N
MW356.54 g/mol
LogP7.51
Rot. Bonds10

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

5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane (PubChem CID 20599874) has the molecular formula C22H38F2O and a molecular weight of 356.54 g/mol. Its IUPAC name is 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane.

Molecular Properties

Compound Name5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane
PubChem CID20599874
Molecular FormulaC22H38F2O
Molecular Weight356.54 g/mol
Exact Mass356.29
IUPAC Name5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane
SMILESCCCCCC1CCC(CCCCC2CCC(C=C(F)F)CO2)CC1
InChIInChI=1S/C22H38F2O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-21-15-14-20(17-25-21)16-22(23)24/h16,18-21H,2-15,17H2,1H3
InChIKeyXWVYWWUOMWWCSP-UHFFFAOYSA-N
XLogP7.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.54
LogP ≤ 57.51
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-pentylcyclohexyl)ethyl]oxane
CID 20599454

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane?
The IUPAC name of 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane (CID 20599874) is 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane.
What is the SMILES notation for 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane?
The canonical SMILES for 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane is CCCCCC1CCC(CCCCC2CCC(C=C(F)F)CO2)CC1.
What is the InChIKey of 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane?
The InChIKey is XWVYWWUOMWWCSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38F2O/c1-2-3-4-7-18-10-12-19(13-11-18)8-5-6-9-21-15-14-20(17-25-21)16-22(23)24/h16,18-21H,2-15,17H2,1H3.
What are the key properties of 5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane?
5-(2,2-difluoroethenyl)-2-[4-(4-pentylcyclohexyl)butyl]oxane has a molecular weight of 356.54 g/mol, XLogP of 7.51, 10 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-pentylcyclohexyl)butyl]oxane is sourced from PubChem (CID 20599874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).