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

C17H26F2O2 — CID 20599793

IUPAC4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one
SMILESO=C1CCC(CCC2CCC(CCC=C(F)F)CO2)CC1
InChIInChI=1S/C17H26F2O2/c18-17(19)3-1-2-14-7-11-16(21-12-14)10-6-13-4-8-15(20)9-5-13/h3,13-14,16H,1-2,4-12H2
InChIKeyNQENFUQMDGZRGC-UHFFFAOYSA-N
MW300.39 g/mol
LogP4.88
Rot. Bonds6

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

4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one (PubChem CID 20599793) has the molecular formula C17H26F2O2 and a molecular weight of 300.39 g/mol. Its IUPAC name is 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one
PubChem CID20599793
Molecular FormulaC17H26F2O2
Molecular Weight300.39 g/mol
Exact Mass300.19
IUPAC Name4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one
SMILESO=C1CCC(CCC2CCC(CCC=C(F)F)CO2)CC1
InChIInChI=1S/C17H26F2O2/c18-17(19)3-1-2-14-7-11-16(21-12-14)10-6-13-4-8-15(20)9-5-13/h3,13-14,16H,1-2,4-12H2
InChIKeyNQENFUQMDGZRGC-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one?
The IUPAC name of 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one (CID 20599793) is 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one.
What is the SMILES notation for 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one?
The canonical SMILES for 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one is O=C1CCC(CCC2CCC(CCC=C(F)F)CO2)CC1.
What is the InChIKey of 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one?
The InChIKey is NQENFUQMDGZRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2O2/c18-17(19)3-1-2-14-7-11-16(21-12-14)10-6-13-4-8-15(20)9-5-13/h3,13-14,16H,1-2,4-12H2.
What are the key properties of 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one?
4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one has a molecular weight of 300.39 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one is sourced from PubChem (CID 20599793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).