ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate

C11H14Cl2O4 — CID 13053732

IUPACethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate
SMILESCCOC(=O)C(Cl)(Cl)C1OC(=O)C2C1C2(C)C
InChIInChI=1S/C11H14Cl2O4/c1-4-16-9(15)11(12,13)7-5-6(8(14)17-7)10(5,2)3/h5-7H,4H2,1-3H3
InChIKeyJLSNDVCWSLNFIK-UHFFFAOYSA-N
MW281.14 g/mol
LogP1.92
Rot. Bonds3

About ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate

ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate (PubChem CID 13053732) has the molecular formula C11H14Cl2O4 and a molecular weight of 281.14 g/mol. Its IUPAC name is ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate.

Molecular Properties

Compound Nameethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate
PubChem CID13053732
Molecular FormulaC11H14Cl2O4
Molecular Weight281.14 g/mol
Exact Mass280.03
IUPAC Nameethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate
SMILESCCOC(=O)C(Cl)(Cl)C1OC(=O)C2C1C2(C)C
InChIInChI=1S/C11H14Cl2O4/c1-4-16-9(15)11(12,13)7-5-6(8(14)17-7)10(5,2)3/h5-7H,4H2,1-3H3
InChIKeyJLSNDVCWSLNFIK-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.14
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate?
The IUPAC name of ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate (CID 13053732) is ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate.
What is the SMILES notation for ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate?
The canonical SMILES for ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate is CCOC(=O)C(Cl)(Cl)C1OC(=O)C2C1C2(C)C.
What is the InChIKey of ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate?
The InChIKey is JLSNDVCWSLNFIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O4/c1-4-16-9(15)11(12,13)7-5-6(8(14)17-7)10(5,2)3/h5-7H,4H2,1-3H3.
What are the key properties of ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate?
ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate has a molecular weight of 281.14 g/mol, XLogP of 1.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dichloro-2-(6,6-dimethyl-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl)acetate is sourced from PubChem (CID 13053732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).