1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one

C12H14Cl2O2 — CID 103455227

IUPAC1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
SMILESCC(C)C(O)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-7(2)12(16)11(15)5-8-3-4-9(13)6-10(8)14/h3-4,6-7,12,16H,5H2,1-2H3
InChIKeyWBQDYLZIBCSLOT-UHFFFAOYSA-N
MW261.15 g/mol
LogP3.12
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one

1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one (PubChem CID 103455227) has the molecular formula C12H14Cl2O2 and a molecular weight of 261.15 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
PubChem CID103455227
Molecular FormulaC12H14Cl2O2
Molecular Weight261.15 g/mol
Exact Mass260.04
IUPAC Name1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
SMILESCC(C)C(O)C(=O)Cc1ccc(Cl)cc1Cl
InChIInChI=1S/C12H14Cl2O2/c1-7(2)12(16)11(15)5-8-3-4-9(13)6-10(8)14/h3-4,6-7,12,16H,5H2,1-2H3
InChIKeyWBQDYLZIBCSLOT-UHFFFAOYSA-N
XLogP3.12
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.15
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-1-(2,4-dichlorophenyl)-3-methylbutan-2-one
CID 116564374
4-amino-1-(2,4-dichlorophenyl)-3-methylpentan-2-one
CID 116612120
3-amino-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116553435
1-(2,4-dichlorophenyl)-3-methyl-4-(methylamino)butan-2-one
CID 116586741
1-(2,4-dichlorophenyl)-4-methylpentan-2-one
CID 39348531
1-(2,3-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one
CID 107308075
1-(2,4-dichlorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967176
3-(aminomethyl)-1-(2,4-dichlorophenyl)-5-methylhexan-2-one
CID 116597817
1-(2,4-dichlorophenyl)-2-hydroxy-3-methylbutan-1-one
CID 130517010
(Z)-3-[(2,4-dichlorophenyl)methyl]-4-methylpent-2-enoic acid
CID 82093437
5-amino-1-(2,4-dichlorophenyl)hexan-2-one
CID 116571543
fluoro 2-(2,4-dichlorophenyl)acetate
CID 144704595

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one (CID 103455227) is 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one is CC(C)C(O)C(=O)Cc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one?
The InChIKey is WBQDYLZIBCSLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O2/c1-7(2)12(16)11(15)5-8-3-4-9(13)6-10(8)14/h3-4,6-7,12,16H,5H2,1-2H3.
What are the key properties of 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one?
1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one has a molecular weight of 261.15 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-hydroxy-4-methylpentan-2-one is sourced from PubChem (CID 103455227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).