1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one

C12H13Cl3O2 — CID 15070677

IUPAC1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O2/c1-12(2,3)10(16)11(15)17-9-5-4-7(13)6-8(9)14/h4-6,11H,1-3H3
InChIKeyGYKGISNCTRWFQB-UHFFFAOYSA-N
MW295.59 g/mol
LogP4.55
Rot. Bonds3

About 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one

1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one (PubChem CID 15070677) has the molecular formula C12H13Cl3O2 and a molecular weight of 295.59 g/mol. Its IUPAC name is 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one
PubChem CID15070677
Molecular FormulaC12H13Cl3O2
Molecular Weight295.59 g/mol
Exact Mass294.00
IUPAC Name1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(Cl)Oc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H13Cl3O2/c1-12(2,3)10(16)11(15)17-9-5-4-7(13)6-8(9)14/h4-6,11H,1-3H3
InChIKeyGYKGISNCTRWFQB-UHFFFAOYSA-N
XLogP4.55
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.59
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dichlorophenoxy)propanoic acid
CID 8427
2-(2,4-dichlorophenoxy)propanoyl chloride
CID 14303380
azane;2-(2,4-dichlorophenoxy)propanoic acid
CID 173303839
1,1-bis(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-ol
CID 13326121
azanium 2-(2,4-dichlorophenoxy)propanoate
CID 21219600
amino (2S)-2-(2,4-dichlorophenoxy)propanoate
CID 170104927
2-(2,4-dichlorophenoxy)-N-[(2-methylpropan-2-yl)oxy]propanamide
CID 82724609
1-(2,4-dichlorophenoxy)propan-1-ol
CID 3017057
tert-butyl N-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]carbamate
CID 51573379
dichloro(oxo)phosphanium;bis(1-(2,4-dichlorophenoxy)ethanol)
CID 88780474
N-[4-[[(2S)-2-(2,4-dichlorophenoxy)propanoyl]amino]phenyl]-2-methylpropanamide
CID 1293450
(2R)-N-(4-acetamidophenyl)-2-(2,4-dichlorophenoxy)propanamide
CID 1010932

Frequently Asked Questions

What is the IUPAC name of 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one?
The IUPAC name of 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one (CID 15070677) is 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(Cl)Oc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one?
The InChIKey is GYKGISNCTRWFQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl3O2/c1-12(2,3)10(16)11(15)17-9-5-4-7(13)6-8(9)14/h4-6,11H,1-3H3.
What are the key properties of 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one?
1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one has a molecular weight of 295.59 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-1-(2,4-dichlorophenoxy)-3,3-dimethylbutan-2-one is sourced from PubChem (CID 15070677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).