5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene

C13H22O — CID 59127304

IUPAC5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)C1C2C=CC(O2)C1C(C)(C)C
InChIInChI=1S/C13H22O/c1-8(2)11-9-6-7-10(14-9)12(11)13(3,4)5/h6-12H,1-5H3
InChIKeyOUAKTIONRGUQAJ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.26
Rot. Bonds1

About 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene

5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene (PubChem CID 59127304) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene.

Molecular Properties

Compound Name5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
PubChem CID59127304
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene
SMILESCC(C)C1C2C=CC(O2)C1C(C)(C)C
InChIInChI=1S/C13H22O/c1-8(2)11-9-6-7-10(14-9)12(11)13(3,4)5/h6-12H,1-5H3
InChIKeyOUAKTIONRGUQAJ-UHFFFAOYSA-N
XLogP3.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The IUPAC name of 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene (CID 59127304) is 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene.
What is the SMILES notation for 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The canonical SMILES for 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene is CC(C)C1C2C=CC(O2)C1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
The InChIKey is OUAKTIONRGUQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-8(2)11-9-6-7-10(14-9)12(11)13(3,4)5/h6-12H,1-5H3.
What are the key properties of 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene?
5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene has a molecular weight of 194.32 g/mol, XLogP of 3.26, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-6-propan-2-yl-7-oxabicyclo[2.2.1]hept-2-ene is sourced from PubChem (CID 59127304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).