1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one

C13H16Cl2O2 — CID 103024686

IUPAC1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O2/c1-13(2,17-3)7-6-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3
InChIKeyLBSXOFPUUPGQCD-UHFFFAOYSA-N
MW275.17 g/mol
LogP4.38
Rot. Bonds5

About 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one

1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one (PubChem CID 103024686) has the molecular formula C13H16Cl2O2 and a molecular weight of 275.17 g/mol. Its IUPAC name is 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
PubChem CID103024686
Molecular FormulaC13H16Cl2O2
Molecular Weight275.17 g/mol
Exact Mass274.05
IUPAC Name1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1cc(Cl)ccc1Cl
InChIInChI=1S/C13H16Cl2O2/c1-13(2,17-3)7-6-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3
InChIKeyLBSXOFPUUPGQCD-UHFFFAOYSA-N
XLogP4.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.17
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chloro-4-fluorophenyl)-4-methoxy-4-methylpentan-1-one
CID 103024568
1-(2,5-dichlorophenyl)-4-(2-methoxyphenyl)butane-1,4-dione
CID 90363445
1-(5-chloro-2-fluorophenyl)-4,4-dimethylpentan-1-one
CID 114885174
1-(2-fluoro-4-methoxyphenyl)-4-methoxy-4-methylpentan-1-one
CID 103024596
1-(2,5-dichlorophenyl)-3-methylsulfonylpropan-1-one
CID 114969573
1-(2,5-dichlorophenyl)-3-(dimethylamino)propan-1-one;hydrochloride
CID 127255589
1-(4-chloro-2-fluorophenyl)-3-methoxy-3-methylbutan-1-one
CID 103023430
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
4-amino-1-(2,5-dichlorophenyl)pentan-1-one
CID 116571674
1-(2,5-dichlorophenyl)butane-1,3-dione
CID 43089597
7-amino-1-(2,5-dichlorophenyl)heptan-1-one
CID 116551494
6-(5-chloro-2-methoxyphenyl)-3,3-dimethyl-6-oxohexanoic acid
CID 158207576

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one (CID 103024686) is 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one is COC(C)(C)CCC(=O)c1cc(Cl)ccc1Cl.
What is the InChIKey of 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one?
The InChIKey is LBSXOFPUUPGQCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Cl2O2/c1-13(2,17-3)7-6-12(16)10-8-9(14)4-5-11(10)15/h4-5,8H,6-7H2,1-3H3.
What are the key properties of 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one?
1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one has a molecular weight of 275.17 g/mol, XLogP of 4.38, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dichlorophenyl)-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 103024686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).