3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane

C26H54 — CID 158137859

IUPAC3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane
SMILESC.C.CC1(C)CCC=C(C(C)(C)C)C1.CC1(C)CCCC(C(C)(C)C)C1
InChIInChI=1S/C12H24.C12H22.2CH4/c2*1-11(2,3)10-7-6-8-12(4,5)9-10;;/h10H,6-9H2,1-5H3;7H,6,8-9H2,1-5H3;2*1H4
InChIKeyFTOMSLXVPVXOMH-UHFFFAOYSA-N
MW366.72 g/mol
LogP9.69
Rot. Bonds

About 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane

3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane (PubChem CID 158137859) has the molecular formula C26H54 and a molecular weight of 366.72 g/mol. Its IUPAC name is 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane.

Molecular Properties

Compound Name3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane
PubChem CID158137859
Molecular FormulaC26H54
Molecular Weight366.72 g/mol
Exact Mass366.42
IUPAC Name3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane
SMILESC.C.CC1(C)CCC=C(C(C)(C)C)C1.CC1(C)CCCC(C(C)(C)C)C1
InChIInChI=1S/C12H24.C12H22.2CH4/c2*1-11(2,3)10-7-6-8-12(4,5)9-10;;/h10H,6-9H2,1-5H3;7H,6,8-9H2,1-5H3;2*1H4
InChIKeyFTOMSLXVPVXOMH-UHFFFAOYSA-N
XLogP9.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.72
LogP ≤ 59.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane?
The IUPAC name of 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane (CID 158137859) is 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane.
What is the SMILES notation for 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane?
The canonical SMILES for 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane is C.C.CC1(C)CCC=C(C(C)(C)C)C1.CC1(C)CCCC(C(C)(C)C)C1.
What is the InChIKey of 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane?
The InChIKey is FTOMSLXVPVXOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24.C12H22.2CH4/c2*1-11(2,3)10-7-6-8-12(4,5)9-10;;/h10H,6-9H2,1-5H3;7H,6,8-9H2,1-5H3;2*1H4.
What are the key properties of 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane?
3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane has a molecular weight of 366.72 g/mol, XLogP of 9.69, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1,1-dimethylcyclohexane;1-tert-butyl-5,5-dimethylcyclohexene;methane is sourced from PubChem (CID 158137859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).