1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane

C21H32 — CID 59546145

IUPAC1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane
SMILESCCCCc1ccc(CCC23CCC(C)(CC2)CC3)cc1
InChIInChI=1S/C21H32/c1-3-4-5-18-6-8-19(9-7-18)10-11-21-15-12-20(2,13-16-21)14-17-21/h6-9H,3-5,10-17H2,1-2H3
InChIKeyFVGSGQSGROTSMP-UHFFFAOYSA-N
MW284.49 g/mol
LogP6.32
Rot. Bonds6

About 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane

1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane (PubChem CID 59546145) has the molecular formula C21H32 and a molecular weight of 284.49 g/mol. Its IUPAC name is 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane
PubChem CID59546145
Molecular FormulaC21H32
Molecular Weight284.49 g/mol
Exact Mass284.25
IUPAC Name1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane
SMILESCCCCc1ccc(CCC23CCC(C)(CC2)CC3)cc1
InChIInChI=1S/C21H32/c1-3-4-5-18-6-8-19(9-7-18)10-11-21-15-12-20(2,13-16-21)14-17-21/h6-9H,3-5,10-17H2,1-2H3
InChIKeyFVGSGQSGROTSMP-UHFFFAOYSA-N
XLogP6.32
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500284.49
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-[(4-butylphenyl)methyl]benzene
CID 57156341
1-butyl-4-nonylbenzene
CID 59545302
1,4-bis[(4-butylphenyl)methyl]benzene;ethane
CID 91530011
(NE)-N-[1-[4-[2-(4-ethyl-1-bicyclo[2.2.2]octanyl)ethyl]phenyl]ethylidene]hydroxylamine
CID 7346893
1-butyl-4-[6-(4-butylphenyl)-1-fluorocyclohexa-2,4-dien-1-yl]bicyclo[2.2.2]octane
CID 19849380
1-butyl-4-[1-(trifluoromethyl)cyclopropyl]benzene
CID 177015911
1-butyl-4-[(4-butylphenyl)methoxymethyl]benzene
CID 21471119
4-butylphenol;tungsten
CID 174758928
CID 57493424
CID 57493424
(4-butylphenyl)-methyl-methylideneazanium
CID 123137978
2,2-dimethyl-5-[2-(4-octylphenyl)ethyl]-1,3-dioxan-5-amine
CID 56957415

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane?
The IUPAC name of 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane (CID 59546145) is 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane.
What is the SMILES notation for 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane?
The canonical SMILES for 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane is CCCCc1ccc(CCC23CCC(C)(CC2)CC3)cc1.
What is the InChIKey of 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane?
The InChIKey is FVGSGQSGROTSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32/c1-3-4-5-18-6-8-19(9-7-18)10-11-21-15-12-20(2,13-16-21)14-17-21/h6-9H,3-5,10-17H2,1-2H3.
What are the key properties of 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane?
1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane has a molecular weight of 284.49 g/mol, XLogP of 6.32, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-butylphenyl)ethyl]-4-methylbicyclo[2.2.2]octane is sourced from PubChem (CID 59546145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).