1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

C9H12O3 — CID 156582708

IUPAC1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)C(=O)C12CC1COC2=O
InChIInChI=1S/C9H12O3/c1-5(2)7(10)9-3-6(9)4-12-8(9)11/h5-6H,3-4H2,1-2H3
InChIKeyRKXVEGXHNVBDFB-UHFFFAOYSA-N
MW168.19 g/mol
LogP0.77
Rot. Bonds2

About 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one

1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (PubChem CID 156582708) has the molecular formula C9H12O3 and a molecular weight of 168.19 g/mol. Its IUPAC name is 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
PubChem CID156582708
Molecular FormulaC9H12O3
Molecular Weight168.19 g/mol
Exact Mass168.08
IUPAC Name1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one
SMILESCC(C)C(=O)C12CC1COC2=O
InChIInChI=1S/C9H12O3/c1-5(2)7(10)9-3-6(9)4-12-8(9)11/h5-6H,3-4H2,1-2H3
InChIKeyRKXVEGXHNVBDFB-UHFFFAOYSA-N
XLogP0.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.19
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The IUPAC name of 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one (CID 156582708) is 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The canonical SMILES for 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is CC(C)C(=O)C12CC1COC2=O.
What is the InChIKey of 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
The InChIKey is RKXVEGXHNVBDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3/c1-5(2)7(10)9-3-6(9)4-12-8(9)11/h5-6H,3-4H2,1-2H3.
What are the key properties of 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one?
1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one has a molecular weight of 168.19 g/mol, XLogP of 0.77, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyl)-3-oxabicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 156582708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).