1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane

C79H158 — CID 159836238

IUPAC1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
SMILESCC(C)(C)C1CC(C(C)(C)C)C1.CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1CCC(C(C)(C)C)C1.CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(C(C)(C)C)C1.CC(C)(C)C1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H30.2C14H28.C13H26.C12H24.C11H22/c1-14(2,3)12-8-7-9-13(11-10-12)15(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-11(2,3)9-7-10(8-9)12(4,5)6;1-10(2,3)8-7-9(8)11(4,5)6/h12-13H,7-11H2,1-6H3;2*11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;9-10H,7-8H2,1-6H3;8-9H,7H2,1-6H3
InChIKeyNOCNEGRJJKCAET-UHFFFAOYSA-N
MW1108.13 g/mol
LogP27.36
Rot. Bonds

About 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane

1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane (PubChem CID 159836238) has the molecular formula C79H158 and a molecular weight of 1108.13 g/mol. Its IUPAC name is 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane.

Molecular Properties

Compound Name1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
PubChem CID159836238
Molecular FormulaC79H158
Molecular Weight1108.13 g/mol
Exact Mass1107.24
IUPAC Name1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
SMILESCC(C)(C)C1CC(C(C)(C)C)C1.CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1CCC(C(C)(C)C)C1.CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(C(C)(C)C)C1.CC(C)(C)C1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H30.2C14H28.C13H26.C12H24.C11H22/c1-14(2,3)12-8-7-9-13(11-10-12)15(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-11(2,3)9-7-10(8-9)12(4,5)6;1-10(2,3)8-7-9(8)11(4,5)6/h12-13H,7-11H2,1-6H3;2*11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;9-10H,7-8H2,1-6H3;8-9H,7H2,1-6H3
InChIKeyNOCNEGRJJKCAET-UHFFFAOYSA-N
XLogP27.36
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001108.13
LogP ≤ 527.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Analyze 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane with MolForge

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Related Compounds

1,2-ditert-butylcyclobutane;1,2-ditert-butylcyclohexane;1,3-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161413124
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
1,4-ditert-butylcycloheptane
CID 58579546
tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
1,3-ditert-butylcyclopentane;ethane
CID 161179598
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
1-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;2-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;4-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;5-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;6-tert-butyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene;5-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;6-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene;7-tert-butyl-2,3,4,4a,5,6,7,8,9,9a-decahydro-1H-benzo[7]annulene
CID 158093658
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
tert-butylcyclopentadecane
CID 164774831
bis(tert-butylcyclopentane);cyclopentane;1,2-ditert-butylcyclopentane;propane
CID 162280179

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane?
The IUPAC name of 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) is 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane.
What is the SMILES notation for 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane?
The canonical SMILES for 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane is CC(C)(C)C1CC(C(C)(C)C)C1.CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1CCC(C(C)(C)C)C1.CC(C)(C)C1CCC(C(C)(C)C)CC1.CC(C)(C)C1CCCC(C(C)(C)C)C1.CC(C)(C)C1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane?
The InChIKey is NOCNEGRJJKCAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30.2C14H28.C13H26.C12H24.C11H22/c1-14(2,3)12-8-7-9-13(11-10-12)15(4,5)6;1-13(2,3)11-7-9-12(10-8-11)14(4,5)6;1-13(2,3)11-8-7-9-12(10-11)14(4,5)6;1-12(2,3)10-7-8-11(9-10)13(4,5)6;1-11(2,3)9-7-10(8-9)12(4,5)6;1-10(2,3)8-7-9(8)11(4,5)6/h12-13H,7-11H2,1-6H3;2*11-12H,7-10H2,1-6H3;10-11H,7-9H2,1-6H3;9-10H,7-8H2,1-6H3;8-9H,7H2,1-6H3.
What are the key properties of 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane?
1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane has a molecular weight of 1108.13 g/mol, XLogP of 27.36, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-ditert-butylcyclobutane;1,4-ditert-butylcycloheptane;1,3-ditert-butylcyclohexane;1,4-ditert-butylcyclohexane;1,3-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane is sourced from PubChem (CID 159836238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).