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

C29H50F2O — CID 20599484

IUPAC2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane
SMILESCCCCCCCCC1CCC(C2CCC(CCC3CCC(C=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C29H50F2O/c1-2-3-4-5-6-7-8-23-13-16-26(17-14-23)27-18-20-28(32-22-27)19-15-24-9-11-25(12-10-24)21-29(30)31/h21,23-28H,2-20,22H2,1H3
InChIKeyCDMVIBLSVBFMJR-UHFFFAOYSA-N
MW452.71 g/mol
LogP9.71
Rot. Bonds12

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

2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane (PubChem CID 20599484) has the molecular formula C29H50F2O and a molecular weight of 452.71 g/mol. Its IUPAC name is 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane.

Molecular Properties

Compound Name2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane
PubChem CID20599484
Molecular FormulaC29H50F2O
Molecular Weight452.71 g/mol
Exact Mass452.38
IUPAC Name2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane
SMILESCCCCCCCCC1CCC(C2CCC(CCC3CCC(C=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C29H50F2O/c1-2-3-4-5-6-7-8-23-13-16-26(17-14-23)27-18-20-28(32-22-27)19-15-24-9-11-25(12-10-24)21-29(30)31/h21,23-28H,2-20,22H2,1H3
InChIKeyCDMVIBLSVBFMJR-UHFFFAOYSA-N
XLogP9.71
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.71
LogP ≤ 59.71
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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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane?
The IUPAC name of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane (CID 20599484) is 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane.
What is the SMILES notation for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane?
The canonical SMILES for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane is CCCCCCCCC1CCC(C2CCC(CCC3CCC(C=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane?
The InChIKey is CDMVIBLSVBFMJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50F2O/c1-2-3-4-5-6-7-8-23-13-16-26(17-14-23)27-18-20-28(32-22-27)19-15-24-9-11-25(12-10-24)21-29(30)31/h21,23-28H,2-20,22H2,1H3.
What are the key properties of 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane?
2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane has a molecular weight of 452.71 g/mol, XLogP of 9.71, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2,2-difluoroethenyl)cyclohexyl]ethyl]-5-(4-octylcyclohexyl)oxane is sourced from PubChem (CID 20599484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).