1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane

C39H74 — CID 167538573

IUPAC1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane
SMILESCC(C)(C)C12CC(C1)C2.CC(C)(C)C12CCC(CC1)CC2.CC(C)(C)C1CCC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C12H22.C10H20.C9H16.C8H16/c1-11(2,3)12-7-4-10(5-8-12)6-9-12;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)9-4-7(5-9)6-9;1-8(2,3)7-5-4-6-7/h10H,4-9H2,1-3H3;9H,4-8H2,1-3H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyAWHYCPDBOFYWNM-UHFFFAOYSA-N
MW543.02 g/mol
LogP13.28
Rot. Bonds

About 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane

1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane (PubChem CID 167538573) has the molecular formula C39H74 and a molecular weight of 543.02 g/mol. Its IUPAC name is 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane.

Molecular Properties

Compound Name1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane
PubChem CID167538573
Molecular FormulaC39H74
Molecular Weight543.02 g/mol
Exact Mass542.58
IUPAC Name1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane
SMILESCC(C)(C)C12CC(C1)C2.CC(C)(C)C12CCC(CC1)CC2.CC(C)(C)C1CCC1.CC(C)(C)C1CCCCC1
InChIInChI=1S/C12H22.C10H20.C9H16.C8H16/c1-11(2,3)12-7-4-10(5-8-12)6-9-12;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)9-4-7(5-9)6-9;1-8(2,3)7-5-4-6-7/h10H,4-9H2,1-3H3;9H,4-8H2,1-3H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyAWHYCPDBOFYWNM-UHFFFAOYSA-N
XLogP13.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.02
LogP ≤ 513.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
tert-butylcyclopentadecane
CID 164774831
1-tert-butyladamantane;tert-butylcyclopentane;2,2-dimethyladamantane;1,1-dimethylcyclopentane
CID 158115985
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
1,4-ditert-butylcycloheptane
CID 58579546
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
12-tert-butyldispiro[5.2.59.26]hexadecane
CID 140778143
6-tert-butylbicyclo[3.1.0]hexane;tert-butylcyclohexane
CID 163468164
7-tert-butylspiro[3.5]nonane
CID 123908402
bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane
CID 162280179
tert-butylcyclohexane;sulfuryl dichloride
CID 175416889
acetic acid;tert-butylcyclohexane
CID 69013500

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane?
The IUPAC name of 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane (CID 167538573) is 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane.
What is the SMILES notation for 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane?
The canonical SMILES for 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane is CC(C)(C)C12CC(C1)C2.CC(C)(C)C12CCC(CC1)CC2.CC(C)(C)C1CCC1.CC(C)(C)C1CCCCC1.
What is the InChIKey of 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane?
The InChIKey is AWHYCPDBOFYWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22.C10H20.C9H16.C8H16/c1-11(2,3)12-7-4-10(5-8-12)6-9-12;1-10(2,3)9-7-5-4-6-8-9;1-8(2,3)9-4-7(5-9)6-9;1-8(2,3)7-5-4-6-7/h10H,4-9H2,1-3H3;9H,4-8H2,1-3H3;7H,4-6H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane?
1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane has a molecular weight of 543.02 g/mol, XLogP of 13.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylbicyclo[2.2.2]octane;1-tert-butylbicyclo[1.1.1]pentane;tert-butylcyclobutane;tert-butylcyclohexane is sourced from PubChem (CID 167538573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).