3,3,5-trichloro-7,7-dimethyloxocan-2-one

C9H13Cl3O2 — CID 15205967

IUPAC3,3,5-trichloro-7,7-dimethyloxocan-2-one
SMILESCC1(C)COC(=O)C(Cl)(Cl)CC(Cl)C1
InChIInChI=1S/C9H13Cl3O2/c1-8(2)3-6(10)4-9(11,12)7(13)14-5-8/h6H,3-5H2,1-2H3
InChIKeyKOZSUGRLDAXRIE-UHFFFAOYSA-N
MW259.56 g/mol
LogP3.13
Rot. Bonds

About 3,3,5-trichloro-7,7-dimethyloxocan-2-one

3,3,5-trichloro-7,7-dimethyloxocan-2-one (PubChem CID 15205967) has the molecular formula C9H13Cl3O2 and a molecular weight of 259.56 g/mol. Its IUPAC name is 3,3,5-trichloro-7,7-dimethyloxocan-2-one.

Molecular Properties

Compound Name3,3,5-trichloro-7,7-dimethyloxocan-2-one
PubChem CID15205967
Molecular FormulaC9H13Cl3O2
Molecular Weight259.56 g/mol
Exact Mass258.00
IUPAC Name3,3,5-trichloro-7,7-dimethyloxocan-2-one
SMILESCC1(C)COC(=O)C(Cl)(Cl)CC(Cl)C1
InChIInChI=1S/C9H13Cl3O2/c1-8(2)3-6(10)4-9(11,12)7(13)14-5-8/h6H,3-5H2,1-2H3
InChIKeyKOZSUGRLDAXRIE-UHFFFAOYSA-N
XLogP3.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.56
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3,3,5-trichloro-7,7-dimethyloxocan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3,3,5-trichloro-7,7-dimethyloxocan-2-one?
The IUPAC name of 3,3,5-trichloro-7,7-dimethyloxocan-2-one (CID 15205967) is 3,3,5-trichloro-7,7-dimethyloxocan-2-one.
What is the SMILES notation for 3,3,5-trichloro-7,7-dimethyloxocan-2-one?
The canonical SMILES for 3,3,5-trichloro-7,7-dimethyloxocan-2-one is CC1(C)COC(=O)C(Cl)(Cl)CC(Cl)C1.
What is the InChIKey of 3,3,5-trichloro-7,7-dimethyloxocan-2-one?
The InChIKey is KOZSUGRLDAXRIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl3O2/c1-8(2)3-6(10)4-9(11,12)7(13)14-5-8/h6H,3-5H2,1-2H3.
What are the key properties of 3,3,5-trichloro-7,7-dimethyloxocan-2-one?
3,3,5-trichloro-7,7-dimethyloxocan-2-one has a molecular weight of 259.56 g/mol, XLogP of 3.13, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,5-trichloro-7,7-dimethyloxocan-2-one is sourced from PubChem (CID 15205967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).