4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one

C18H28F2O2 — CID 20599796

IUPAC4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one
SMILESO=C1CCC(CCCOC2CCC(CC=C(F)F)CC2)CC1
InChIInChI=1S/C18H28F2O2/c19-18(20)12-7-15-5-10-17(11-6-15)22-13-1-2-14-3-8-16(21)9-4-14/h12,14-15,17H,1-11,13H2
InChIKeyDSUQUQYLEIPXBP-UHFFFAOYSA-N
MW314.42 g/mol
LogP5.27
Rot. Bonds7

About 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one

4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one (PubChem CID 20599796) has the molecular formula C18H28F2O2 and a molecular weight of 314.42 g/mol. Its IUPAC name is 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one
PubChem CID20599796
Molecular FormulaC18H28F2O2
Molecular Weight314.42 g/mol
Exact Mass314.21
IUPAC Name4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one
SMILESO=C1CCC(CCCOC2CCC(CC=C(F)F)CC2)CC1
InChIInChI=1S/C18H28F2O2/c19-18(20)12-7-15-5-10-17(11-6-15)22-13-1-2-14-3-8-16(21)9-4-14/h12,14-15,17H,1-11,13H2
InChIKeyDSUQUQYLEIPXBP-UHFFFAOYSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.42
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one
CID 20599798
4-(7,7-difluorohept-6-enyl)cyclohexan-1-one
CID 20599854
5-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]-2-(4-heptoxycyclohexyl)-1,3-dioxane
CID 20599930
1-pentyl-4-[3-(4-pentylcyclohexyl)oxypropyl]cyclohexane
CID 19738835
4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexan-1-one
CID 20599793
4-[2-(4-heptylcyclohexyl)ethyl]cyclohexan-1-one
CID 15006713
4-decylcyclohexan-1-one
CID 13479948
1-ethyl-4-[3-(4-heptylcyclohexyl)oxypropyl]cyclohexane
CID 19739160
2-[4-(4-cyclohexylbutoxy)cyclohexyl]-N-hydroxyacetamide
CID 140638332
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
6-[4-(6-hydroxyhexoxy)cyclohexyl]oxyhexan-1-ol
CID 54433069
4-[4-[2-[5-(4,4-difluorobut-3-enyl)oxan-2-yl]ethyl]cyclohexyl]cyclohexan-1-one
CID 20599809

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one?
The IUPAC name of 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one (CID 20599796) is 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one?
The canonical SMILES for 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one is O=C1CCC(CCCOC2CCC(CC=C(F)F)CC2)CC1.
What is the InChIKey of 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one?
The InChIKey is DSUQUQYLEIPXBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F2O2/c19-18(20)12-7-15-5-10-17(11-6-15)22-13-1-2-14-3-8-16(21)9-4-14/h12,14-15,17H,1-11,13H2.
What are the key properties of 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one?
4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one has a molecular weight of 314.42 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one is sourced from PubChem (CID 20599796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).