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

C9H11ClO2 — CID 13167301

IUPAC4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)C(Cl)C2C=CC1(C)O2
InChIInChI=1S/C9H11ClO2/c1-5-8(11)7(10)6-3-4-9(5,2)12-6/h3-7H,1-2H3
InChIKeyDKYYJPLBQZTTAT-UHFFFAOYSA-N
MW186.64 g/mol
LogP1.53
Rot. Bonds

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

4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13167301) has the molecular formula C9H11ClO2 and a molecular weight of 186.64 g/mol. Its IUPAC name is 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13167301
Molecular FormulaC9H11ClO2
Molecular Weight186.64 g/mol
Exact Mass186.04
IUPAC Name4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCC1C(=O)C(Cl)C2C=CC1(C)O2
InChIInChI=1S/C9H11ClO2/c1-5-8(11)7(10)6-3-4-9(5,2)12-6/h3-7H,1-2H3
InChIKeyDKYYJPLBQZTTAT-UHFFFAOYSA-N
XLogP1.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.64
LogP ≤ 51.53
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

(2S,4R,5S)-4-chloro-2-ethyl-1-methyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 131053691
(1S,2S,4R,5S)-2,4-dichloro-1,5-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 98100366
7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 2864853
1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-diol
CID 70171741
(1S,2S,4S,5R)-2,4-dimethyl-1-trimethylstannyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 177494688
1-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 58288601
(1S,2S,3R,4S)-1-methyl-7-oxabicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid
CID 100991266
(1R,2S,4R,5S)-4-hydroxy-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975547
(3aS,4S,7R,7aS)-2-(4-chlorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 11903643
(3aR,4R,7R,7aS)-2-(4-fluorophenyl)-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98198283
(1R,4S,5S,6S)-1-methyl-6-nitro-5-(trichloromethyl)-7-oxabicyclo[2.2.1]hept-2-ene
CID 102331023
(3aR,4S,7S,7aS)-2-benzyl-7-methyl-4,7a-dihydro-3aH-4,7-epoxyisoindole-1,3-dione
CID 98197852

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13167301) is 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CC1C(=O)C(Cl)C2C=CC1(C)O2.
What is the InChIKey of 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is DKYYJPLBQZTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO2/c1-5-8(11)7(10)6-3-4-9(5,2)12-6/h3-7H,1-2H3.
What are the key properties of 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 186.64 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,2-dimethyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13167301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).