2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane

C28H48F2O — CID 20599681

IUPAC2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane
SMILESCCCC1CCC(CCCCC2CCC(C3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C28H48F2O/c1-2-6-22-11-13-23(14-12-22)7-3-4-8-25-17-20-27(31-21-25)26-18-15-24(16-19-26)9-5-10-28(29)30/h10,22-27H,2-9,11-21H2,1H3
InChIKeyIAYBSRXQXZPIEF-UHFFFAOYSA-N
MW438.69 g/mol
LogP9.32
Rot. Bonds11

About 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane

2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane (PubChem CID 20599681) has the molecular formula C28H48F2O and a molecular weight of 438.69 g/mol. Its IUPAC name is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane.

Molecular Properties

Compound Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane
PubChem CID20599681
Molecular FormulaC28H48F2O
Molecular Weight438.69 g/mol
Exact Mass438.37
IUPAC Name2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane
SMILESCCCC1CCC(CCCCC2CCC(C3CCC(CCC=C(F)F)CC3)OC2)CC1
InChIInChI=1S/C28H48F2O/c1-2-6-22-11-13-23(14-12-22)7-3-4-8-25-17-20-27(31-21-25)26-18-15-24(16-19-26)9-5-10-28(29)30/h10,22-27H,2-9,11-21H2,1H3
InChIKeyIAYBSRXQXZPIEF-UHFFFAOYSA-N
XLogP9.32
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.69
LogP ≤ 59.32
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-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane?
The IUPAC name of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane (CID 20599681) is 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane.
What is the SMILES notation for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane?
The canonical SMILES for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane is CCCC1CCC(CCCCC2CCC(C3CCC(CCC=C(F)F)CC3)OC2)CC1.
What is the InChIKey of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane?
The InChIKey is IAYBSRXQXZPIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48F2O/c1-2-6-22-11-13-23(14-12-22)7-3-4-8-25-17-20-27(31-21-25)26-18-15-24(16-19-26)9-5-10-28(29)30/h10,22-27H,2-9,11-21H2,1H3.
What are the key properties of 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane?
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane has a molecular weight of 438.69 g/mol, XLogP of 9.32, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-[4-(4-propylcyclohexyl)butyl]oxane is sourced from PubChem (CID 20599681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).