methyl 2-benzyl-5-chloro-3-oxopentanoate

C13H15ClO3 — CID 100965612

IUPACmethyl 2-benzyl-5-chloro-3-oxopentanoate
SMILESCOC(=O)C(Cc1ccccc1)C(=O)CCCl
InChIInChI=1S/C13H15ClO3/c1-17-13(16)11(12(15)7-8-14)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyXLZSQKQUODWZHS-UHFFFAOYSA-N
MW254.71 g/mol
LogP2.22
Rot. Bonds6

About methyl 2-benzyl-5-chloro-3-oxopentanoate

methyl 2-benzyl-5-chloro-3-oxopentanoate (PubChem CID 100965612) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is methyl 2-benzyl-5-chloro-3-oxopentanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-5-chloro-3-oxopentanoate
PubChem CID100965612
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Namemethyl 2-benzyl-5-chloro-3-oxopentanoate
SMILESCOC(=O)C(Cc1ccccc1)C(=O)CCCl
InChIInChI=1S/C13H15ClO3/c1-17-13(16)11(12(15)7-8-14)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3
InChIKeyXLZSQKQUODWZHS-UHFFFAOYSA-N
XLogP2.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-benzyl-3-oxohexanoate
CID 10847297
methyl 2-benzyl-3-oxobutanoate
CID 10679785
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-chloro-3-oxo-4-phenylbutanoate
CID 10998727
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
methyl 2-benzyl-5-(furan-3-yl)-5-hydroxy-3-oxopentanoate
CID 10662103
methyl 3-phenyl-2-triphenylstannylpropanoate
CID 15065445

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-5-chloro-3-oxopentanoate?
The IUPAC name of methyl 2-benzyl-5-chloro-3-oxopentanoate (CID 100965612) is methyl 2-benzyl-5-chloro-3-oxopentanoate.
What is the SMILES notation for methyl 2-benzyl-5-chloro-3-oxopentanoate?
The canonical SMILES for methyl 2-benzyl-5-chloro-3-oxopentanoate is COC(=O)C(Cc1ccccc1)C(=O)CCCl.
What is the InChIKey of methyl 2-benzyl-5-chloro-3-oxopentanoate?
The InChIKey is XLZSQKQUODWZHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-17-13(16)11(12(15)7-8-14)9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3.
What are the key properties of methyl 2-benzyl-5-chloro-3-oxopentanoate?
methyl 2-benzyl-5-chloro-3-oxopentanoate has a molecular weight of 254.71 g/mol, XLogP of 2.22, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-5-chloro-3-oxopentanoate is sourced from PubChem (CID 100965612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).