tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C11H16O4 — CID 10375880

IUPACtert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC1C2COC(=O)C12C(=O)OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-6-7-5-14-8(12)11(6,7)9(13)15-10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyDQPDKYLVDXBQGT-UHFFFAOYSA-N
MW212.24 g/mol
LogP1.14
Rot. Bonds1

About tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 10375880) has the molecular formula C11H16O4 and a molecular weight of 212.24 g/mol. Its IUPAC name is tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID10375880
Molecular FormulaC11H16O4
Molecular Weight212.24 g/mol
Exact Mass212.10
IUPAC Nametert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCC1C2COC(=O)C12C(=O)OC(C)(C)C
InChIInChI=1S/C11H16O4/c1-6-7-5-14-8(12)11(6,7)9(13)15-10(2,3)4/h6-7H,5H2,1-4H3
InChIKeyDQPDKYLVDXBQGT-UHFFFAOYSA-N
XLogP1.14
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.24
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 10375880) is tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is CC1C2COC(=O)C12C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is DQPDKYLVDXBQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O4/c1-6-7-5-14-8(12)11(6,7)9(13)15-10(2,3)4/h6-7H,5H2,1-4H3.
What are the key properties of tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 212.24 g/mol, XLogP of 1.14, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-methyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 10375880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).