methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate

C13H14Cl2O3 — CID 97293310

IUPACmethyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O3/c1-8(6-13(17)18-2)5-12(16)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyRMHJYZPXPRMJKC-QMMMGPOBSA-N
MW289.16 g/mol
LogP3.77
Rot. Bonds5

About methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate

methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate (PubChem CID 97293310) has the molecular formula C13H14Cl2O3 and a molecular weight of 289.16 g/mol. Its IUPAC name is methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate.

Molecular Properties

Compound Namemethyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
PubChem CID97293310
Molecular FormulaC13H14Cl2O3
Molecular Weight289.16 g/mol
Exact Mass288.03
IUPAC Namemethyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate
SMILESCOC(=O)C[C@@H](C)CC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H14Cl2O3/c1-8(6-13(17)18-2)5-12(16)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1
InChIKeyRMHJYZPXPRMJKC-QMMMGPOBSA-N
XLogP3.77
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.16
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoic acid
CID 26595905
methyl 3-amino-4-(3,4-dichlorophenyl)-4-oxobutanoate
CID 82349249
methyl (3S)-3-methyl-5-(4-methylsulfanylphenyl)-5-oxopentanoate
CID 97293336
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
methyl 4-(3-chloro-4-methylphenyl)-3-methyl-4-oxobutanoate
CID 106818213
ethyl 3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 2758176
methyl 3-[2-(3,4-dichlorophenyl)-2-oxoethyl]sulfonylpropanoate
CID 64637478
1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3,4-dichlorophenyl)-4-methylhexan-1-one
CID 166727807
methyl (2R)-4-(3,4-dichlorophenyl)-4-oxo-2-[(2,2,2-trifluoroacetyl)amino]butanoate
CID 20640802
methyl 2-amino-3-(3,4-dichlorophenyl)-3-oxopropanoate
CID 68768648
2-methylpropyl 3,4-dichlorobenzoate
CID 82186391

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?
The IUPAC name of methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate (CID 97293310) is methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate.
What is the SMILES notation for methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?
The canonical SMILES for methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate is COC(=O)C[C@@H](C)CC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?
The InChIKey is RMHJYZPXPRMJKC-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H14Cl2O3/c1-8(6-13(17)18-2)5-12(16)9-3-4-10(14)11(15)7-9/h3-4,7-8H,5-6H2,1-2H3/t8-/m0/s1.
What are the key properties of methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate?
methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate has a molecular weight of 289.16 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-5-(3,4-dichlorophenyl)-3-methyl-5-oxopentanoate is sourced from PubChem (CID 97293310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).