1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane

C31H54F2O — CID 118423322

IUPAC1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCCOC1C(F)CC(C2CCC(C34CCC(CCCCC)(CC3)CC4)CC2)CC1F
InChIInChI=1S/C31H54F2O/c1-3-5-7-9-21-34-29-27(32)22-25(23-28(29)33)24-10-12-26(13-11-24)31-18-15-30(16-19-31,17-20-31)14-8-6-4-2/h24-29H,3-23H2,1-2H3
InChIKeyDXEQDVKSUSEURL-UHFFFAOYSA-N
MW480.77 g/mol
LogP9.77
Rot. Bonds12

About 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane

1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane (PubChem CID 118423322) has the molecular formula C31H54F2O and a molecular weight of 480.77 g/mol. Its IUPAC name is 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
PubChem CID118423322
Molecular FormulaC31H54F2O
Molecular Weight480.77 g/mol
Exact Mass480.41
IUPAC Name1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane
SMILESCCCCCCOC1C(F)CC(C2CCC(C34CCC(CCCCC)(CC3)CC4)CC2)CC1F
InChIInChI=1S/C31H54F2O/c1-3-5-7-9-21-34-29-27(32)22-25(23-28(29)33)24-10-12-26(13-11-24)31-18-15-30(16-19-31,17-20-31)14-8-6-4-2/h24-29H,3-23H2,1-2H3
InChIKeyDXEQDVKSUSEURL-UHFFFAOYSA-N
XLogP9.77
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.77
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane with MolForge

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Related Compounds

4,8-difluoro-2-hexyl-2-methyl-6-[4-(4-pentyl-1-bicyclo[2.2.2]octanyl)cyclohexyl]-1-oxaspiro[2.5]octane;molecular hydrogen
CID 162290393
1-cyclohexyl-4-heptylbicyclo[2.2.2]octane
CID 56607636
7-fluoro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633553
7-fluoro-3,11-bis(4-hexoxycyclohexyl)dispiro[5.1.58.16]tetradecan-14-one
CID 18633515
1-pentylbicyclo[2.2.2]octane
CID 13184608
14-fluoro-3,11-dipentoxydispiro[5.1.58.16]tetradecane
CID 70427106
14,14-dichloro-3,11-bis(4-pentoxycyclohexyl)dispiro[5.1.58.16]tetradecane
CID 18633552
heptoxycyclopropane
CID 54099544
1-ethyl-4-(4-octoxycyclohexyl)cyclohexane
CID 18605379
4-(4-butylcyclohexyl)-1-hexyl-1-methylcyclohexane
CID 18597187
methylazanium;4-octyl-1-azabicyclo[2.2.2]octane;chloride
CID 21224613
4-icosyl-1-azabicyclo[2.2.2]octane;methylazanium;chloride
CID 21224588

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
The IUPAC name of 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane (CID 118423322) is 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane is CCCCCCOC1C(F)CC(C2CCC(C34CCC(CCCCC)(CC3)CC4)CC2)CC1F.
What is the InChIKey of 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
The InChIKey is DXEQDVKSUSEURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H54F2O/c1-3-5-7-9-21-34-29-27(32)22-25(23-28(29)33)24-10-12-26(13-11-24)31-18-15-30(16-19-31,17-20-31)14-8-6-4-2/h24-29H,3-23H2,1-2H3.
What are the key properties of 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane?
1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane has a molecular weight of 480.77 g/mol, XLogP of 9.77, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5-difluoro-4-hexoxycyclohexyl)cyclohexyl]-4-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 118423322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).