1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane

C33H61F3 — CID 162126054

IUPAC1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane
SMILESC#CC1(C(C)(C)C)CC1.CC(C)(C)C(C)(C)C.CC(C)(C)C1(C(F)(F)F)CC1.CC(C)(C)C1(C)CC1
InChIInChI=1S/C9H14.C8H13F3.C8H16.C8H18/c1-5-9(6-7-9)8(2,3)4;1-6(2,3)7(4-5-7)8(9,10)11;1-7(2,3)8(4)5-6-8;1-7(2,3)8(4,5)6/h1H,6-7H2,2-4H3;4-5H2,1-3H3;5-6H2,1-4H3;1-6H3
InChIKeyZIASMSSKYCXDGU-UHFFFAOYSA-N
MW514.85 g/mol
LogP11.73
Rot. Bonds

About 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane

1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane (PubChem CID 162126054) has the molecular formula C33H61F3 and a molecular weight of 514.85 g/mol. Its IUPAC name is 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane.

Molecular Properties

Compound Name1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane
PubChem CID162126054
Molecular FormulaC33H61F3
Molecular Weight514.85 g/mol
Exact Mass514.47
IUPAC Name1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane
SMILESC#CC1(C(C)(C)C)CC1.CC(C)(C)C(C)(C)C.CC(C)(C)C1(C(F)(F)F)CC1.CC(C)(C)C1(C)CC1
InChIInChI=1S/C9H14.C8H13F3.C8H16.C8H18/c1-5-9(6-7-9)8(2,3)4;1-6(2,3)7(4-5-7)8(9,10)11;1-7(2,3)8(4)5-6-8;1-7(2,3)8(4,5)6/h1H,6-7H2,2-4H3;4-5H2,1-3H3;5-6H2,1-4H3;1-6H3
InChIKeyZIASMSSKYCXDGU-UHFFFAOYSA-N
XLogP11.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.85
LogP ≤ 511.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane?
The IUPAC name of 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane (CID 162126054) is 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane.
What is the SMILES notation for 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane?
The canonical SMILES for 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane is C#CC1(C(C)(C)C)CC1.CC(C)(C)C(C)(C)C.CC(C)(C)C1(C(F)(F)F)CC1.CC(C)(C)C1(C)CC1.
What is the InChIKey of 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane?
The InChIKey is ZIASMSSKYCXDGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14.C8H13F3.C8H16.C8H18/c1-5-9(6-7-9)8(2,3)4;1-6(2,3)7(4-5-7)8(9,10)11;1-7(2,3)8(4)5-6-8;1-7(2,3)8(4,5)6/h1H,6-7H2,2-4H3;4-5H2,1-3H3;5-6H2,1-4H3;1-6H3.
What are the key properties of 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane?
1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane has a molecular weight of 514.85 g/mol, XLogP of 11.73, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-1-ethynylcyclopropane;1-tert-butyl-1-methylcyclopropane;1-tert-butyl-1-(trifluoromethyl)cyclopropane;2,2,3,3-tetramethylbutane is sourced from PubChem (CID 162126054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).