2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one

C13H17Cl3O — CID 135075519

IUPAC2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one
SMILESCC1=CCCC(C)(C/C=C(\C)C(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C13H17Cl3O/c1-9-5-4-7-12(3,11(9)17)8-6-10(2)13(14,15)16/h5-6H,4,7-8H2,1-3H3/b10-6+
InChIKeyZPZANJJXSSHFET-UXBLZVDNSA-N
MW295.64 g/mol
LogP5.01
Rot. Bonds2

About 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one

2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one (PubChem CID 135075519) has the molecular formula C13H17Cl3O and a molecular weight of 295.64 g/mol. Its IUPAC name is 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one.

Molecular Properties

Compound Name2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one
PubChem CID135075519
Molecular FormulaC13H17Cl3O
Molecular Weight295.64 g/mol
Exact Mass294.03
IUPAC Name2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one
SMILESCC1=CCCC(C)(C/C=C(\C)C(Cl)(Cl)Cl)C1=O
InChIInChI=1S/C13H17Cl3O/c1-9-5-4-7-12(3,11(9)17)8-6-10(2)13(14,15)16/h5-6H,4,7-8H2,1-3H3/b10-6+
InChIKeyZPZANJJXSSHFET-UXBLZVDNSA-N
XLogP5.01
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.64
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one?
The IUPAC name of 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one (CID 135075519) is 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one.
What is the SMILES notation for 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one?
The canonical SMILES for 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one is CC1=CCCC(C)(C/C=C(\C)C(Cl)(Cl)Cl)C1=O.
What is the InChIKey of 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one?
The InChIKey is ZPZANJJXSSHFET-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H17Cl3O/c1-9-5-4-7-12(3,11(9)17)8-6-10(2)13(14,15)16/h5-6H,4,7-8H2,1-3H3/b10-6+.
What are the key properties of 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one?
2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one has a molecular weight of 295.64 g/mol, XLogP of 5.01, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-6-[(E)-4,4,4-trichloro-3-methylbut-2-enyl]cyclohex-2-en-1-one is sourced from PubChem (CID 135075519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).