methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

C9H12O4 — CID 12666416

IUPACmethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1C(C)(C)OC2=O
InChIInChI=1S/C9H12O4/c1-8(2)5-4-9(5,6(10)12-3)7(11)13-8/h5H,4H2,1-3H3
InChIKeyDYYIJLBDKXVHCC-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.50
Rot. Bonds1

About methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate

methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (PubChem CID 12666416) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
PubChem CID12666416
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Namemethyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
SMILESCOC(=O)C12CC1C(C)(C)OC2=O
InChIInChI=1S/C9H12O4/c1-8(2)5-4-9(5,6(10)12-3)7(11)13-8/h5H,4H2,1-3H3
InChIKeyDYYIJLBDKXVHCC-UHFFFAOYSA-N
XLogP0.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.50
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 methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The IUPAC name of methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate (CID 12666416) is methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate.
What is the SMILES notation for methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The canonical SMILES for methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is COC(=O)C12CC1C(C)(C)OC2=O.
What is the InChIKey of methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
The InChIKey is DYYIJLBDKXVHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-8(2)5-4-9(5,6(10)12-3)7(11)13-8/h5H,4H2,1-3H3.
What are the key properties of methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate?
methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate has a molecular weight of 184.19 g/mol, XLogP of 0.50, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate is sourced from PubChem (CID 12666416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).