4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one

C23H36F2O2 — CID 20599809

IUPAC4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one
SMILESO=C1CCC(C2CCC(CCC3CCC(CCC=C(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H36F2O2/c24-23(25)3-1-2-18-7-15-22(27-16-18)14-6-17-4-8-19(9-5-17)20-10-12-21(26)13-11-20/h3,17-20,22H,1-2,4-16H2
InChIKeyMEMSMEXUTHYXAV-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.69
Rot. Bonds7

About 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one

4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one (PubChem CID 20599809) has the molecular formula C23H36F2O2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one
PubChem CID20599809
Molecular FormulaC23H36F2O2
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one
SMILESO=C1CCC(C2CCC(CCC3CCC(CCC=C(F)F)CO3)CC2)CC1
InChIInChI=1S/C23H36F2O2/c24-23(25)3-1-2-18-7-15-22(27-16-18)14-6-17-4-8-19(9-5-17)20-10-12-21(26)13-11-20/h3,17-20,22H,1-2,4-16H2
InChIKeyMEMSMEXUTHYXAV-UHFFFAOYSA-N
XLogP6.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.54
LogP ≤ 56.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one with MolForge

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Related Compounds

4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one
CID 20599793
5-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-2-ethyl-1,3-dioxane
CID 20599988
5-[2-[4-[(E)-but-2-enyl]cyclohexyl]ethyl]-2-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-1,3-dioxane
CID 20599897
4-(7,7-difluorohept-6-enyl)cyclohexan-1-one
CID 20599854
2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-5-(5-propyl-1,3-dioxan-2-yl)-1,3-dioxane
CID 20599518
5-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]-2-[(E)-prop-1-enyl]oxane
CID 20600002
2-[2-[4-(4,4-difluorobut-3-enyl)cyclohexyl]ethyl]-1,3-dioxane
CID 20599519
2-[4-[4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexyl]cyclohexyl]-5-ethenyloxane
CID 20599644
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-[(E)-pent-3-enyl]-1,3-dioxane
CID 20600013
1-decyl-4-[4-(4,4-difluorobut-3-enyl)cyclohexyl]cyclohexane
CID 19842816
2-[2-[4-(4-ethylcyclohexyl)cyclohexyl]ethyl]-5-pentyloxane
CID 58620696
5-[4-(4,4-difluorobut-3-enyl)cyclohexyl]-2-(4-pentan-2-ylcyclohexyl)-1,3-dioxane
CID 162548072

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one?
The IUPAC name of 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one (CID 20599809) is 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one.
What is the SMILES notation for 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one?
The canonical SMILES for 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one is O=C1CCC(C2CCC(CCC3CCC(CCC=C(F)F)CO3)CC2)CC1.
What is the InChIKey of 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one?
The InChIKey is MEMSMEXUTHYXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O2/c24-23(25)3-1-2-18-7-15-22(27-16-18)14-6-17-4-8-19(9-5-17)20-10-12-21(26)13-11-20/h3,17-20,22H,1-2,4-16H2.
What are the key properties of 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one?
4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one has a molecular weight of 382.54 g/mol, XLogP of 6.69, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one is sourced from PubChem (CID 20599809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).