1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane

C60H114 — CID 159792819

IUPAC1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane
SMILESCC(C)(C)C1CC(C(C)(C)C)C1.CC(C)(C)C1CC(C2CC(C(C)(C)C)C2)C1.CC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)C1CC2CC(C1)CC(C(C)(C)C)C2
InChIInChI=1S/C17H32.C16H30.C15H28.C12H24/c1-16(2,3)14-8-12-7-13(9-14)11-15(10-12)17(4,5)6;1-15(2,3)13-7-11(8-13)12-9-14(10-12)16(4,5)6;1-13(2,3)11-7-15(8-11)9-12(10-15)14(4,5)6;1-11(2,3)9-7-10(8-9)12(4,5)6/h12-15H,7-11H2,1-6H3;11-14H,7-10H2,1-6H3;11-12H,7-10H2,1-6H3;9-10H,7-8H2,1-6H3
InChIKeyNIUAADUVIJGCBI-UHFFFAOYSA-N
MW835.57 g/mol
LogP19.64
Rot. Bonds1

About 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane

1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane (PubChem CID 159792819) has the molecular formula C60H114 and a molecular weight of 835.57 g/mol. Its IUPAC name is 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane.

Molecular Properties

Compound Name1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane
PubChem CID159792819
Molecular FormulaC60H114
Molecular Weight835.57 g/mol
Exact Mass834.89
IUPAC Name1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane
SMILESCC(C)(C)C1CC(C(C)(C)C)C1.CC(C)(C)C1CC(C2CC(C(C)(C)C)C2)C1.CC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)C1CC2CC(C1)CC(C(C)(C)C)C2
InChIInChI=1S/C17H32.C16H30.C15H28.C12H24/c1-16(2,3)14-8-12-7-13(9-14)11-15(10-12)17(4,5)6;1-15(2,3)13-7-11(8-13)12-9-14(10-12)16(4,5)6;1-13(2,3)11-7-15(8-11)9-12(10-15)14(4,5)6;1-11(2,3)9-7-10(8-9)12(4,5)6/h12-15H,7-11H2,1-6H3;11-14H,7-10H2,1-6H3;11-12H,7-10H2,1-6H3;9-10H,7-8H2,1-6H3
InChIKeyNIUAADUVIJGCBI-UHFFFAOYSA-N
XLogP19.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500835.57
LogP ≤ 519.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane with MolForge

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Related Compounds

2,6-ditert-butylspiro[3.3]heptane
CID 140647096
(1R,5S)-3-tert-butylbicyclo[3.1.0]hexane
CID 172509136
3-tert-butylbicyclo[3.2.1]octane
CID 21352039
1,4-ditert-butylpiperazine;2,6-ditert-butylspiro[3.3]heptane
CID 159702523
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
1,3-ditert-butylcyclopentane;ethane
CID 161179598
2-tert-butyl-8,11-dioxadispiro[3.2.47.24]tridecane
CID 171768926
2-tert-butylspiro[3.5]nonan-7-ol
CID 171769059
1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 159836238
6-tert-butylspiro[2.4]heptane
CID 140640828
2-tert-butyl-5,8-dioxaspiro[3.4]octane
CID 138672396
(6R)-6-tert-butyl-2-azaspiro[3.4]octane
CID 171594496

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane?
The IUPAC name of 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane (CID 159792819) is 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane.
What is the SMILES notation for 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane?
The canonical SMILES for 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane is CC(C)(C)C1CC(C(C)(C)C)C1.CC(C)(C)C1CC(C2CC(C(C)(C)C)C2)C1.CC(C)(C)C1CC2(C1)CC(C(C)(C)C)C2.CC(C)(C)C1CC2CC(C1)CC(C(C)(C)C)C2.
What is the InChIKey of 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane?
The InChIKey is NIUAADUVIJGCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32.C16H30.C15H28.C12H24/c1-16(2,3)14-8-12-7-13(9-14)11-15(10-12)17(4,5)6;1-15(2,3)13-7-11(8-13)12-9-14(10-12)16(4,5)6;1-13(2,3)11-7-15(8-11)9-12(10-15)14(4,5)6;1-11(2,3)9-7-10(8-9)12(4,5)6/h12-15H,7-11H2,1-6H3;11-14H,7-10H2,1-6H3;11-12H,7-10H2,1-6H3;9-10H,7-8H2,1-6H3.
What are the key properties of 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane?
1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane has a molecular weight of 835.57 g/mol, XLogP of 19.64, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(3-tert-butylcyclobutyl)cyclobutane;3,7-ditert-butylbicyclo[3.3.1]nonane;1,3-ditert-butylcyclobutane;2,6-ditert-butylspiro[3.3]heptane is sourced from PubChem (CID 159792819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).