benzyl 2-chloro-3-oxobutanoate

C11H11ClO3 — CID 10922235

IUPACbenzyl 2-chloro-3-oxobutanoate
SMILESCC(=O)C(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11ClO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyPVVLYVXLOBBQBK-UHFFFAOYSA-N
MW226.66 g/mol
LogP1.93
Rot. Bonds4

About benzyl 2-chloro-3-oxobutanoate

benzyl 2-chloro-3-oxobutanoate (PubChem CID 10922235) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is benzyl 2-chloro-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-chloro-3-oxobutanoate
PubChem CID10922235
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Namebenzyl 2-chloro-3-oxobutanoate
SMILESCC(=O)C(Cl)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11ClO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyPVVLYVXLOBBQBK-UHFFFAOYSA-N
XLogP1.93
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 51.93
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

benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl 2-acetyl-3-oxobutanoate
CID 15496135
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
benzyl carbonochloridate
CID 10387
benzyl acetate
CID 8785
benzyl (2R)-3-hydroxy-2-methylpropanoate
CID 102381310
benzyl (2S)-2-aminopropanoate
CID 726858
methyl 4-(2-chloro-3-oxo-3-phenylmethoxypropanoyl)benzoate
CID 86760570
benzyl 2,3,4,4-tetrachlorobutanoate
CID 175354677
benzyl 3-acetylsulfanyl-2-methylpropanoate
CID 18738482
benzyl acetate;molecular nitrogen
CID 174861862
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040

Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloro-3-oxobutanoate?
The IUPAC name of benzyl 2-chloro-3-oxobutanoate (CID 10922235) is benzyl 2-chloro-3-oxobutanoate.
What is the SMILES notation for benzyl 2-chloro-3-oxobutanoate?
The canonical SMILES for benzyl 2-chloro-3-oxobutanoate is CC(=O)C(Cl)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-chloro-3-oxobutanoate?
The InChIKey is PVVLYVXLOBBQBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of benzyl 2-chloro-3-oxobutanoate?
benzyl 2-chloro-3-oxobutanoate has a molecular weight of 226.66 g/mol, XLogP of 1.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloro-3-oxobutanoate is sourced from PubChem (CID 10922235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).