1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane

C28H48 — CID 58776428

IUPAC1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane
SMILESCCC12CCC(CC3CCC(CC45CCC(CC)(CC4)CC5)CC3)(CC1)CC2
InChIInChI=1S/C28H48/c1-3-25-9-15-27(16-10-25,17-11-25)21-23-5-7-24(8-6-23)22-28-18-12-26(4-2,13-19-28)14-20-28/h23-24H,3-22H2,1-2H3
InChIKeyMSQIKBFROOCMDS-UHFFFAOYSA-N
MW384.69 g/mol
LogP9.07
Rot. Bonds6

About 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane

1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane (PubChem CID 58776428) has the molecular formula C28H48 and a molecular weight of 384.69 g/mol. Its IUPAC name is 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane
PubChem CID58776428
Molecular FormulaC28H48
Molecular Weight384.69 g/mol
Exact Mass384.38
IUPAC Name1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane
SMILESCCC12CCC(CC3CCC(CC45CCC(CC)(CC4)CC5)CC3)(CC1)CC2
InChIInChI=1S/C28H48/c1-3-25-9-15-27(16-10-25,17-11-25)21-23-5-7-24(8-6-23)22-28-18-12-26(4-2,13-19-28)14-20-28/h23-24H,3-22H2,1-2H3
InChIKeyMSQIKBFROOCMDS-UHFFFAOYSA-N
XLogP9.07
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.69
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane with MolForge

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Related Compounds

ethane;1-ethylbicyclo[2.2.1]heptane
CID 168937878
4-(cyclopropylmethyl)-1-(3,3-dimethylbutyl)-2,6,7-trithiabicyclo[2.2.2]octane
CID 88512959
1-[(4-methylcyclohexyl)methyl]cyclopropane-1-carbonitrile
CID 130596815
1-(cyclopropylmethyl)cyclopropan-1-amine;hydrochloride
CID 131637609
1-ethyl-4-[(1-methylcycloheptyl)methyl]cycloheptane
CID 123275153
1-ethyl-4-(3-ethyl-1-bicyclo[2.2.2]octanyl)bicyclo[2.2.2]octane
CID 58695344
1-(cyclopropylmethyl)-2-ethylcyclopropan-1-ol
CID 79333627
1-(cyclopropylmethyl)cyclohexane-1-carbonitrile
CID 126977193
azane;ethylcyclopropane
CID 20975579
2-(cyclopropylmethyl)-2-propylpyrrolidine
CID 66465576
ethane;ethylcyclopropane
CID 91380076
1-[1-fluoro-2-(4-propylcyclohexyl)ethyl]-4-propylbicyclo[2.2.2]octane
CID 18605235

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane?
The IUPAC name of 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane (CID 58776428) is 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane.
What is the SMILES notation for 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane?
The canonical SMILES for 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane is CCC12CCC(CC3CCC(CC45CCC(CC)(CC4)CC5)CC3)(CC1)CC2.
What is the InChIKey of 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane?
The InChIKey is MSQIKBFROOCMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48/c1-3-25-9-15-27(16-10-25,17-11-25)21-23-5-7-24(8-6-23)22-28-18-12-26(4-2,13-19-28)14-20-28/h23-24H,3-22H2,1-2H3.
What are the key properties of 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane?
1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane has a molecular weight of 384.69 g/mol, XLogP of 9.07, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[4-[(4-ethyl-1-bicyclo[2.2.2]octanyl)methyl]cyclohexyl]methyl]bicyclo[2.2.2]octane is sourced from PubChem (CID 58776428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).