2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

C12H15Cl3O — CID 20531315

IUPAC2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
SMILESCCC(C)(C)C1=CC(C(Cl)(Cl)Cl)C=CC1=O
InChIInChI=1S/C12H15Cl3O/c1-4-11(2,3)9-7-8(12(13,14)15)5-6-10(9)16/h5-8H,4H2,1-3H3
InChIKeyRSIVSPFKLNXTRX-UHFFFAOYSA-N
MW281.61 g/mol
LogP4.47
Rot. Bonds2

About 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one

2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one (PubChem CID 20531315) has the molecular formula C12H15Cl3O and a molecular weight of 281.61 g/mol. Its IUPAC name is 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
PubChem CID20531315
Molecular FormulaC12H15Cl3O
Molecular Weight281.61 g/mol
Exact Mass280.02
IUPAC Name2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one
SMILESCCC(C)(C)C1=CC(C(Cl)(Cl)Cl)C=CC1=O
InChIInChI=1S/C12H15Cl3O/c1-4-11(2,3)9-7-8(12(13,14)15)5-6-10(9)16/h5-8H,4H2,1-3H3
InChIKeyRSIVSPFKLNXTRX-UHFFFAOYSA-N
XLogP4.47
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.61
LogP ≤ 54.47
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 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
The IUPAC name of 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one (CID 20531315) is 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
The canonical SMILES for 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one is CCC(C)(C)C1=CC(C(Cl)(Cl)Cl)C=CC1=O.
What is the InChIKey of 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
The InChIKey is RSIVSPFKLNXTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl3O/c1-4-11(2,3)9-7-8(12(13,14)15)5-6-10(9)16/h5-8H,4H2,1-3H3.
What are the key properties of 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one?
2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one has a molecular weight of 281.61 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutan-2-yl)-4-(trichloromethyl)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 20531315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).