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

C9H10Cl2O2 — CID 2755358

IUPAC2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C9H10Cl2O2/c1-8-3-4-9(2,13-8)7(11)5(12)6(8)10/h3-4,6-7H,1-2H3
InChIKeyPXHBVEGSUFMYSU-UHFFFAOYSA-N
MW221.08 g/mol
LogP1.89
Rot. Bonds

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

2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 2755358) has the molecular formula C9H10Cl2O2 and a molecular weight of 221.08 g/mol. Its IUPAC name is 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID2755358
Molecular FormulaC9H10Cl2O2
Molecular Weight221.08 g/mol
Exact Mass220.01
IUPAC Name2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC12C=CC(C)(O1)C(Cl)C(=O)C2Cl
InChIInChI=1S/C9H10Cl2O2/c1-8-3-4-9(2,13-8)7(11)5(12)6(8)10/h3-4,6-7H,1-2H3
InChIKeyPXHBVEGSUFMYSU-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.08
LogP ≤ 51.89
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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Related Compounds

(1R,5S)-2,2,4,4-tetrachloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057469
(1R,2S,5S)-2,4,4-trichloro-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 21579881
(1R,5S)-2,2,4,4-tetrachloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 7057470
(1R,5S)-2,4-dichloro-2-propan-2-yl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11564912
(1R,2S,4R,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 11608152
(1R,2S,4S,5S)-2,4-dichloro-2-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 130763734
2,2,4,4-Tetrachloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 118963173
(1R,5S)-2,4-dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628458
2,4-Dichloro-1,5-di(propan-2-yl)-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628573
1,5-Ditert-butyl-2,4-dichloro-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628648
2,4-Dichloro-1,5-diethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628668
2,4-Dichloro-1,5,6,7-tetramethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 172628686

Frequently Asked Questions

What is the IUPAC name of 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 2755358) is 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC12C=CC(C)(O1)C(Cl)C(=O)C2Cl.
What is the InChIKey of 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PXHBVEGSUFMYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2O2/c1-8-3-4-9(2,13-8)7(11)5(12)6(8)10/h3-4,6-7H,1-2H3.
What are the key properties of 2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 221.08 g/mol, XLogP of 1.89, 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-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 2755358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).