1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane

C21H42O — CID 157284508

IUPAC1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
SMILESCC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1OC1C(C)(C)C
InChIInChI=1S/C11H22.C10H20O/c1-10(2,3)8-7-9(8)11(4,5)6;1-9(2,3)7-8(11-7)10(4,5)6/h8-9H,7H2,1-6H3;7-8H,1-6H3
InChIKeyBABHPSRHSVKUOB-UHFFFAOYSA-N
MW310.57 g/mol
LogP6.56
Rot. Bonds

About 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane

1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane (PubChem CID 157284508) has the molecular formula C21H42O and a molecular weight of 310.57 g/mol. Its IUPAC name is 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane.

Molecular Properties

Compound Name1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
PubChem CID157284508
Molecular FormulaC21H42O
Molecular Weight310.57 g/mol
Exact Mass310.32
IUPAC Name1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
SMILESCC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1OC1C(C)(C)C
InChIInChI=1S/C11H22.C10H20O/c1-10(2,3)8-7-9(8)11(4,5)6;1-9(2,3)7-8(11-7)10(4,5)6/h8-9H,7H2,1-6H3;7-8H,1-6H3
InChIKeyBABHPSRHSVKUOB-UHFFFAOYSA-N
XLogP6.56
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.57
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

4,6-ditert-butylcyclohexane-1,3-diol
CID 169017952
6-tert-butyloxane-2,4,5-triol
CID 91219184
2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
CID 90134284
2-tert-butyl-6-methyloxane-3,4-diol
CID 20758663
(2S,3S,5R)-2-tert-butyl-6-methyloxane-3,5-diol
CID 164829805
2,3-ditert-butyloxolane
CID 58782145
1,2-ditert-butylcyclobutane;1,2-ditert-butylcycloheptane;1,2-ditert-butylcyclohexane;1,2-ditert-butylcyclopentane;1,2-ditert-butylcyclopropane
CID 161041308
(1R)-1,2-ditert-butylcyclopropane;2,5-dimethylhex-3-yne;(Z)-2,2,5,5-tetramethylhex-3-ene;(E)-2,2,5,5-tetramethylhex-3-ene
CID 161085972
(3R,5S,6R)-6-tert-butyl-2,5-dimethyloxan-3-ol
CID 167642620
2-tert-butyl-6-(fluoromethyl)oxane-3,4-diol
CID 20758656
1,5-ditert-butyl-2,4-difluorocyclohexane
CID 166036476
(4S,5R)-2-tert-butyloxane-3,4,5-triol
CID 118459215

Frequently Asked Questions

What is the IUPAC name of 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane?
The IUPAC name of 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane (CID 157284508) is 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane.
What is the SMILES notation for 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane?
The canonical SMILES for 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane is CC(C)(C)C1CC1C(C)(C)C.CC(C)(C)C1OC1C(C)(C)C.
What is the InChIKey of 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane?
The InChIKey is BABHPSRHSVKUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22.C10H20O/c1-10(2,3)8-7-9(8)11(4,5)6;1-9(2,3)7-8(11-7)10(4,5)6/h8-9H,7H2,1-6H3;7-8H,1-6H3.
What are the key properties of 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane?
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane has a molecular weight of 310.57 g/mol, XLogP of 6.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane is sourced from PubChem (CID 157284508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).