1,4-ditert-butylcycloheptane

C15H30 — CID 58579546

IUPAC1,4-ditert-butylcycloheptane
SMILESCC(C)(C)C1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H30/c1-14(2,3)12-8-7-9-13(11-10-12)15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyYYXNSCLZEDILLE-UHFFFAOYSA-N
MW210.40 g/mol
LogP5.28
Rot. Bonds

About 1,4-ditert-butylcycloheptane

1,4-ditert-butylcycloheptane (PubChem CID 58579546) has the molecular formula C15H30 and a molecular weight of 210.40 g/mol. Its IUPAC name is 1,4-ditert-butylcycloheptane.

Molecular Properties

Compound Name1,4-ditert-butylcycloheptane
PubChem CID58579546
Molecular FormulaC15H30
Molecular Weight210.40 g/mol
Exact Mass210.23
IUPAC Name1,4-ditert-butylcycloheptane
SMILESCC(C)(C)C1CCCC(C(C)(C)C)CC1
InChIInChI=1S/C15H30/c1-14(2,3)12-8-7-9-13(11-10-12)15(4,5)6/h12-13H,7-11H2,1-6H3
InChIKeyYYXNSCLZEDILLE-UHFFFAOYSA-N
XLogP5.28
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500210.40
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

tert-butylcyclopentane;tert-butylcyclopropane
CID 160905619
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;ethane;methane
CID 160918064
tert-butylcyclobutane;tert-butylcyclohexane;ethane
CID 167597631
tert-butylcyclopentadecane
CID 164774831
tert-butylcyclobutane;tert-butylcyclopropane;2,2-dimethylpropylcyclopropane
CID 160715730
1,3-ditert-butylcyclohexane;sulfane
CID 159387743
4-tert-butyl-N-cyclopentylcycloheptan-1-amine
CID 65090444
2-tert-butyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;tert-butylcyclobutane;tert-butylcyclopropane
CID 167686199
(4-tert-butylcycloheptyl)methanamine
CID 65089670
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
tert-butylcyclobutane;tert-butylcyclohexane;tert-butylcyclopentane;tert-butylcyclopropane;2,2-dimethylpropylcyclobutane;2,2-dimethylpropylcyclohexane;2,2-dimethylpropylcyclopentane;2,2-dimethylpropylcyclopropane
CID 161188745
4-tert-butyl-N-propan-2-ylcycloheptan-1-amine
CID 65090392

Frequently Asked Questions

What is the IUPAC name of 1,4-ditert-butylcycloheptane?
The IUPAC name of 1,4-ditert-butylcycloheptane (CID 58579546) is 1,4-ditert-butylcycloheptane.
What is the SMILES notation for 1,4-ditert-butylcycloheptane?
The canonical SMILES for 1,4-ditert-butylcycloheptane is CC(C)(C)C1CCCC(C(C)(C)C)CC1.
What is the InChIKey of 1,4-ditert-butylcycloheptane?
The InChIKey is YYXNSCLZEDILLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30/c1-14(2,3)12-8-7-9-13(11-10-12)15(4,5)6/h12-13H,7-11H2,1-6H3.
What are the key properties of 1,4-ditert-butylcycloheptane?
1,4-ditert-butylcycloheptane has a molecular weight of 210.40 g/mol, XLogP of 5.28, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-ditert-butylcycloheptane is sourced from PubChem (CID 58579546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).