4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one

C9H11Cl3O — CID 18320139

IUPAC4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)CC1C(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3O/c1-8(2)4-3-6(13)5-7(8)9(10,11)12/h3-4,7H,5H2,1-2H3
InChIKeyQCGSKJAKMQRGSU-UHFFFAOYSA-N
MW241.54 g/mol
LogP3.53
Rot. Bonds

About 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one

4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one (PubChem CID 18320139) has the molecular formula C9H11Cl3O and a molecular weight of 241.54 g/mol. Its IUPAC name is 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one
PubChem CID18320139
Molecular FormulaC9H11Cl3O
Molecular Weight241.54 g/mol
Exact Mass239.99
IUPAC Name4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one
SMILESCC1(C)C=CC(=O)CC1C(Cl)(Cl)Cl
InChIInChI=1S/C9H11Cl3O/c1-8(2)4-3-6(13)5-7(8)9(10,11)12/h3-4,7H,5H2,1-2H3
InChIKeyQCGSKJAKMQRGSU-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.54
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one (CID 18320139) is 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one is CC1(C)C=CC(=O)CC1C(Cl)(Cl)Cl.
What is the InChIKey of 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one?
The InChIKey is QCGSKJAKMQRGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl3O/c1-8(2)4-3-6(13)5-7(8)9(10,11)12/h3-4,7H,5H2,1-2H3.
What are the key properties of 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one?
4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one has a molecular weight of 241.54 g/mol, XLogP of 3.53, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(trichloromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 18320139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).