5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane

C18H30F2O — CID 20599922

IUPAC5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane
SMILESCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C18H30F2O/c1-2-3-4-5-17-11-10-16(13-21-17)15-8-6-14(7-9-15)12-18(19)20/h12,14-17H,2-11,13H2,1H3
InChIKeyCHXMZWGVIKSTCZ-UHFFFAOYSA-N
MW300.43 g/mol
LogP5.95
Rot. Bonds6

About 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane

5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane (PubChem CID 20599922) has the molecular formula C18H30F2O and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane.

Molecular Properties

Compound Name5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane
PubChem CID20599922
Molecular FormulaC18H30F2O
Molecular Weight300.43 g/mol
Exact Mass300.23
IUPAC Name5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane
SMILESCCCCCC1CCC(C2CCC(C=C(F)F)CC2)CO1
InChIInChI=1S/C18H30F2O/c1-2-3-4-5-17-11-10-16(13-21-17)15-8-6-14(7-9-15)12-18(19)20/h12,14-17H,2-11,13H2,1H3
InChIKeyCHXMZWGVIKSTCZ-UHFFFAOYSA-N
XLogP5.95
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.43
LogP ≤ 55.95
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 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane?
The IUPAC name of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane (CID 20599922) is 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane.
What is the SMILES notation for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane?
The canonical SMILES for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane is CCCCCC1CCC(C2CCC(C=C(F)F)CC2)CO1.
What is the InChIKey of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane?
The InChIKey is CHXMZWGVIKSTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30F2O/c1-2-3-4-5-17-11-10-16(13-21-17)15-8-6-14(7-9-15)12-18(19)20/h12,14-17H,2-11,13H2,1H3.
What are the key properties of 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane?
5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane has a molecular weight of 300.43 g/mol, XLogP of 5.95, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2,2-difluoroethenyl)cyclohexyl]-2-pentyloxane is sourced from PubChem (CID 20599922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).