2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C11H14Cl2O2 — CID 172628686

IUPAC2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C(C)C2(C)OC1(C)C(Cl)C(=O)C2Cl
InChIInChI=1S/C11H14Cl2O2/c1-5-6(2)11(4)9(13)7(14)8(12)10(5,3)15-11/h8-9H,1-4H3
InChIKeyPGGHMXPHMAVJHA-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.67
Rot. Bonds

About 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 172628686) has the molecular formula C11H14Cl2O2 and a molecular weight of 249.14 g/mol. Its IUPAC name is 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID172628686
Molecular FormulaC11H14Cl2O2
Molecular Weight249.14 g/mol
Exact Mass248.04
IUPAC Name2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1=C(C)C2(C)OC1(C)C(Cl)C(=O)C2Cl
InChIInChI=1S/C11H14Cl2O2/c1-5-6(2)11(4)9(13)7(14)8(12)10(5,3)15-11/h8-9H,1-4H3
InChIKeyPGGHMXPHMAVJHA-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 172628686) is 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1=C(C)C2(C)OC1(C)C(Cl)C(=O)C2Cl.
What is the InChIKey of 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PGGHMXPHMAVJHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14Cl2O2/c1-5-6(2)11(4)9(13)7(14)8(12)10(5,3)15-11/h8-9H,1-4H3.
What are the key properties of 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 249.14 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 172628686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).