4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one

C10H11Cl3O — CID 18320051

IUPAC4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C10H11Cl3O/c1-6-4-9(2,3)5-7(8(6)14)10(11,12)13/h5H,1,4H2,2-3H3
InChIKeyLXOQRCFQYMEYBZ-UHFFFAOYSA-N
MW253.56 g/mol
LogP3.84
Rot. Bonds

About 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one

4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one (PubChem CID 18320051) has the molecular formula C10H11Cl3O and a molecular weight of 253.56 g/mol. Its IUPAC name is 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one
PubChem CID18320051
Molecular FormulaC10H11Cl3O
Molecular Weight253.56 g/mol
Exact Mass251.99
IUPAC Name4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one
SMILESC=C1CC(C)(C)C=C(C(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C10H11Cl3O/c1-6-4-9(2,3)5-7(8(6)14)10(11,12)13/h5H,1,4H2,2-3H3
InChIKeyLXOQRCFQYMEYBZ-UHFFFAOYSA-N
XLogP3.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.56
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one?
The IUPAC name of 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one (CID 18320051) is 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one?
The canonical SMILES for 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one is C=C1CC(C)(C)C=C(C(Cl)(Cl)Cl)C1=O.
What is the InChIKey of 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one?
The InChIKey is LXOQRCFQYMEYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl3O/c1-6-4-9(2,3)5-7(8(6)14)10(11,12)13/h5H,1,4H2,2-3H3.
What are the key properties of 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one?
4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one has a molecular weight of 253.56 g/mol, XLogP of 3.84, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-6-methylidene-2-(trichloromethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 18320051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).