methyl 4-acetyl-2,4-dichloro-5-oxohexanoate

C9H12Cl2O4 — CID 12670611

IUPACmethyl 4-acetyl-2,4-dichloro-5-oxohexanoate
SMILESCOC(=O)C(Cl)CC(Cl)(C(C)=O)C(C)=O
InChIInChI=1S/C9H12Cl2O4/c1-5(12)9(11,6(2)13)4-7(10)8(14)15-3/h7H,4H2,1-3H3
InChIKeyJGAPUWBOKNSRCF-UHFFFAOYSA-N
MW255.10 g/mol
LogP1.31
Rot. Bonds5

About methyl 4-acetyl-2,4-dichloro-5-oxohexanoate

methyl 4-acetyl-2,4-dichloro-5-oxohexanoate (PubChem CID 12670611) has the molecular formula C9H12Cl2O4 and a molecular weight of 255.10 g/mol. Its IUPAC name is methyl 4-acetyl-2,4-dichloro-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 4-acetyl-2,4-dichloro-5-oxohexanoate
PubChem CID12670611
Molecular FormulaC9H12Cl2O4
Molecular Weight255.10 g/mol
Exact Mass254.01
IUPAC Namemethyl 4-acetyl-2,4-dichloro-5-oxohexanoate
SMILESCOC(=O)C(Cl)CC(Cl)(C(C)=O)C(C)=O
InChIInChI=1S/C9H12Cl2O4/c1-5(12)9(11,6(2)13)4-7(10)8(14)15-3/h7H,4H2,1-3H3
InChIKeyJGAPUWBOKNSRCF-UHFFFAOYSA-N
XLogP1.31
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.10
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-acetyl-2,4-dichloro-5-oxohexanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2,3,3,3-tetrachloropropanoate
CID 5324933
methyl (2S)-2-amino-4-chloro-4-methylpentanoate
CID 122367431
methyl (2R)-4,4,4-trichloro-2-methylbutanoate
CID 6932681
methyl 2-chloro-3-(methanesulfonamido)propanoate
CID 103493482
methyl 2,8-dichlorooctanoate
CID 175529720
methyl 4,6,6,6-tetrachloro-2-ethyl-3,3-dimethylhexanoate
CID 12810694
2-chloropropane;methyl acetate
CID 157293612
methyl 2-chloro-3-(4-propylphenyl)propanoate
CID 83194984
methyl 2-chloro-2-[dichloro(fluoro)methoxy]acetate
CID 134907495
methyl 2,4,4-trichloro-2-methylbutanoate
CID 10584979
acetic acid;methyl 2,2-diaminoacetate
CID 175261115
methyl 2-chloropropanoate;stannane
CID 173428193

Frequently Asked Questions

What is the IUPAC name of methyl 4-acetyl-2,4-dichloro-5-oxohexanoate?
The IUPAC name of methyl 4-acetyl-2,4-dichloro-5-oxohexanoate (CID 12670611) is methyl 4-acetyl-2,4-dichloro-5-oxohexanoate.
What is the SMILES notation for methyl 4-acetyl-2,4-dichloro-5-oxohexanoate?
The canonical SMILES for methyl 4-acetyl-2,4-dichloro-5-oxohexanoate is COC(=O)C(Cl)CC(Cl)(C(C)=O)C(C)=O.
What is the InChIKey of methyl 4-acetyl-2,4-dichloro-5-oxohexanoate?
The InChIKey is JGAPUWBOKNSRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2O4/c1-5(12)9(11,6(2)13)4-7(10)8(14)15-3/h7H,4H2,1-3H3.
What are the key properties of methyl 4-acetyl-2,4-dichloro-5-oxohexanoate?
methyl 4-acetyl-2,4-dichloro-5-oxohexanoate has a molecular weight of 255.10 g/mol, XLogP of 1.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-acetyl-2,4-dichloro-5-oxohexanoate is sourced from PubChem (CID 12670611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).