2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane

C13H24O — CID 155634444

IUPAC2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C1CC2OC1CC2C(C)(C)C
InChIInChI=1S/C13H24O/c1-8(2)9-6-12-10(13(3,4)5)7-11(9)14-12/h8-12H,6-7H2,1-5H3
InChIKeyIBNKQWODZNYCOC-UHFFFAOYSA-N
MW196.33 g/mol
LogP3.48
Rot. Bonds1

About 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane

2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane (PubChem CID 155634444) has the molecular formula C13H24O and a molecular weight of 196.33 g/mol. Its IUPAC name is 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane
PubChem CID155634444
Molecular FormulaC13H24O
Molecular Weight196.33 g/mol
Exact Mass196.18
IUPAC Name2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane
SMILESCC(C)C1CC2OC1CC2C(C)(C)C
InChIInChI=1S/C13H24O/c1-8(2)9-6-12-10(13(3,4)5)7-11(9)14-12/h8-12H,6-7H2,1-5H3
InChIKeyIBNKQWODZNYCOC-UHFFFAOYSA-N
XLogP3.48
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.33
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2,5-ditert-butyl-7-oxabicyclo[2.2.1]heptane
CID 90134284
trans-(1R,2S)-1-tert-butyl-2-propan-2-ylcyclopropane
CID 167553604
trans-(1S,2R)-1-tert-butyl-2-propan-2-ylcyclopropane
CID 59026893
1-tert-butyl-2,5-dimethyl-4-propan-2-ylcyclohexane
CID 177164103
1-tert-butyl-2-propan-2-ylcyclohexane
CID 59820112
1-[(1R,2R)-2-tert-butylcyclopropyl]ethanol
CID 67159862
(1S,3S,4S,5R,7S)-7-methyl-3-propan-2-yl-6,8-dioxabicyclo[3.2.1]octan-4-ol
CID 177073250
1-tert-butyl-2,4-di(propan-2-yl)cyclopentane;2,4,5-trimethyl-1,3-oxazole
CID 158011679
1,3-ditert-butyl-5-methyl-2-propan-2-ylcyclohexane
CID 140714074
1,2-ditert-butylcyclopropane;2,3-ditert-butyloxirane
CID 157284508
1-tert-butyl-2-(1,1,1-trifluoropropan-2-yl)cyclopropane
CID 121273921
(1S,4S)-7-tert-butyl-5-propan-2-yl-2-oxa-5-azabicyclo[2.2.2]octane
CID 177267260

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The IUPAC name of 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane (CID 155634444) is 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The canonical SMILES for 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane is CC(C)C1CC2OC1CC2C(C)(C)C.
What is the InChIKey of 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
The InChIKey is IBNKQWODZNYCOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24O/c1-8(2)9-6-12-10(13(3,4)5)7-11(9)14-12/h8-12H,6-7H2,1-5H3.
What are the key properties of 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane?
2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane has a molecular weight of 196.33 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-propan-2-yl-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 155634444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).