methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate

C15H16Cl2O4 — CID 70890943

IUPACmethyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate
SMILESCOC(=O)C(C(C)=O)C(CC(C)=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2O4/c1-8(18)7-11(13(9(2)19)15(20)21-3)10-5-4-6-12(16)14(10)17/h4-6,11,13H,7H2,1-3H3
InChIKeyNJNFTRPWEQUVBC-UHFFFAOYSA-N
MW331.20 g/mol
LogP3.43
Rot. Bonds6

About methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate

methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate (PubChem CID 70890943) has the molecular formula C15H16Cl2O4 and a molecular weight of 331.20 g/mol. Its IUPAC name is methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate
PubChem CID70890943
Molecular FormulaC15H16Cl2O4
Molecular Weight331.20 g/mol
Exact Mass330.04
IUPAC Namemethyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate
SMILESCOC(=O)C(C(C)=O)C(CC(C)=O)c1cccc(Cl)c1Cl
InChIInChI=1S/C15H16Cl2O4/c1-8(18)7-11(13(9(2)19)15(20)21-3)10-5-4-6-12(16)14(10)17/h4-6,11,13H,7H2,1-3H3
InChIKeyNJNFTRPWEQUVBC-UHFFFAOYSA-N
XLogP3.43
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dichlorophenyl)-3-hydroxypropanoate
CID 19770432
3-bromo-4-(2,3-dichlorophenyl)pentan-2-one
CID 64719825
4-amino-4-(2-chlorophenyl)butan-2-one
CID 134204644
ethyl 3-(2,3-dichlorophenyl)-3-(diethylamino)propanoate
CID 64542042
dimethyl 2-(2-chlorophenyl)propanedioate
CID 18710443
(3S)-3-amino-3-(2,3-dichlorophenyl)propanamide
CID 29060246
methyl 2-(3-chloro-2-methylphenyl)-2-hydroxyacetate
CID 117305843
methyl 4-(2,3-dichlorophenyl)-5-oxopent-2-enoate
CID 174687196
N-(3-aminopropyl)-3-(2,3-dichlorophenyl)butanamide
CID 141089706
methyl 4-amino-3-(2-chloro-6-methoxyphenyl)pentanoate
CID 104819020
2-(2,3-dichlorophenyl)-2-methoxyethanamine
CID 66071961
dimethyl 2-[(2,6-dichlorophenyl)methyl]propanedioate
CID 103972399

Frequently Asked Questions

What is the IUPAC name of methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate?
The IUPAC name of methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate (CID 70890943) is methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate.
What is the SMILES notation for methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate?
The canonical SMILES for methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate is COC(=O)C(C(C)=O)C(CC(C)=O)c1cccc(Cl)c1Cl.
What is the InChIKey of methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate?
The InChIKey is NJNFTRPWEQUVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2O4/c1-8(18)7-11(13(9(2)19)15(20)21-3)10-5-4-6-12(16)14(10)17/h4-6,11,13H,7H2,1-3H3.
What are the key properties of methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate?
methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate has a molecular weight of 331.20 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetyl-3-(2,3-dichlorophenyl)-5-oxohexanoate is sourced from PubChem (CID 70890943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).