4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one

C23H36F2O2 — CID 20599798

IUPAC4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one
SMILESO=C1CCC(OCCCC2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1
InChIInChI=1S/C23H36F2O2/c24-23(25)16-18-5-9-20(10-6-18)19-7-3-17(4-8-19)2-1-15-27-22-13-11-21(26)12-14-22/h16-20,22H,1-15H2
InChIKeyZWVLZGYUOVCCLB-UHFFFAOYSA-N
MW382.54 g/mol
LogP6.69
Rot. Bonds7

About 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one

4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one (PubChem CID 20599798) has the molecular formula C23H36F2O2 and a molecular weight of 382.54 g/mol. Its IUPAC name is 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one.

Molecular Properties

Compound Name4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one
PubChem CID20599798
Molecular FormulaC23H36F2O2
Molecular Weight382.54 g/mol
Exact Mass382.27
IUPAC Name4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one
SMILESO=C1CCC(OCCCC2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1
InChIInChI=1S/C23H36F2O2/c24-23(25)16-18-5-9-20(10-6-18)19-7-3-17(4-8-19)2-1-15-27-22-13-11-21(26)12-14-22/h16-20,22H,1-15H2
InChIKeyZWVLZGYUOVCCLB-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

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[4-(3,3-difluoroprop-2-enyl)cyclohexyl]oxypropyl]cyclohexan-1-one
CID 20599796
5-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]-2-[3-[4-[(E)-pent-3-enyl]cyclohexyl]oxypropyl]oxane
CID 20599940
1-(2,2-difluoroethenyl)-4-[4-(4-prop-2-enoxycyclohexyl)cyclohexyl]cyclohexane
CID 130414821
4-(7,7-difluorohept-6-enyl)cyclohexan-1-one
CID 20599854
2-[4-(2,2-difluoroethenyl)cyclohexyl]-5-heptoxy-1,3-dioxane
CID 20599552
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-propylcyclohexyl)-1,3-dioxane
CID 20599965
1-pentyl-4-[3-[4-(4-propylcyclohexyl)cyclohexyl]oxypropyl]cyclohexane
CID 19739113
1-(2,2-difluoroethenyl)-4-[4-(4-methoxycyclohexyl)cyclohexyl]cyclohexane
CID 130414636
5-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]butyl]-2-(4-ethylcyclohexyl)oxane
CID 20599964
(E)-2-fluoro-3-[4-(4-heptylcyclohexyl)cyclohexyl]prop-2-enenitrile
CID 19613343
1-(2,2-difluoroethenyl)-4-[(E)-2-(4-propylcyclohexyl)ethenyl]cyclohexane
CID 22011587
2-[2-[4-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]cyclohexyl]ethyl]-5-propyl-1,3-dioxane
CID 20599508

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one?
The IUPAC name of 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one (CID 20599798) is 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one.
What is the SMILES notation for 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one?
The canonical SMILES for 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one is O=C1CCC(OCCCC2CCC(C3CCC(C=C(F)F)CC3)CC2)CC1.
What is the InChIKey of 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one?
The InChIKey is ZWVLZGYUOVCCLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36F2O2/c24-23(25)16-18-5-9-20(10-6-18)19-7-3-17(4-8-19)2-1-15-27-22-13-11-21(26)12-14-22/h16-20,22H,1-15H2.
What are the key properties of 4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one?
4-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]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-[3-[4-[4-(2,2-difluoroethenyl)cyclohexyl]cyclohexyl]propoxy]cyclohexan-1-one is sourced from PubChem (CID 20599798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).