4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

C9H13ClO2 — CID 12734805

IUPAC4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1C2OC(=O)C1(C)CCC2Cl
InChIInChI=1S/C9H13ClO2/c1-5-7-6(10)3-4-9(5,2)8(11)12-7/h5-7H,3-4H2,1-2H3
InChIKeyLRSBTVVCUMXQGO-UHFFFAOYSA-N
MW188.65 g/mol
LogP1.96
Rot. Bonds

About 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one

4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one (PubChem CID 12734805) has the molecular formula C9H13ClO2 and a molecular weight of 188.65 g/mol. Its IUPAC name is 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one.

Molecular Properties

Compound Name4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
PubChem CID12734805
Molecular FormulaC9H13ClO2
Molecular Weight188.65 g/mol
Exact Mass188.06
IUPAC Name4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one
SMILESCC1C2OC(=O)C1(C)CCC2Cl
InChIInChI=1S/C9H13ClO2/c1-5-7-6(10)3-4-9(5,2)8(11)12-7/h5-7H,3-4H2,1-2H3
InChIKeyLRSBTVVCUMXQGO-UHFFFAOYSA-N
XLogP1.96
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.65
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The IUPAC name of 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one (CID 12734805) is 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one.
What is the SMILES notation for 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The canonical SMILES for 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one is CC1C2OC(=O)C1(C)CCC2Cl.
What is the InChIKey of 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
The InChIKey is LRSBTVVCUMXQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClO2/c1-5-7-6(10)3-4-9(5,2)8(11)12-7/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one?
4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one has a molecular weight of 188.65 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1,8-dimethyl-6-oxabicyclo[3.2.1]octan-7-one is sourced from PubChem (CID 12734805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).