ethyl (2R)-2-benzyl-3-oxopentanoate

C14H18O3 — CID 102294334

IUPACethyl (2R)-2-benzyl-3-oxopentanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)CC
InChIInChI=1S/C14H18O3/c1-3-13(15)12(14(16)17-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1
InChIKeyMXFDUUDGNGSGDD-GFCCVEGCSA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds6

About ethyl (2R)-2-benzyl-3-oxopentanoate

ethyl (2R)-2-benzyl-3-oxopentanoate (PubChem CID 102294334) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl (2R)-2-benzyl-3-oxopentanoate.

Molecular Properties

Compound Nameethyl (2R)-2-benzyl-3-oxopentanoate
PubChem CID102294334
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Nameethyl (2R)-2-benzyl-3-oxopentanoate
SMILESCCOC(=O)[C@H](Cc1ccccc1)C(=O)CC
InChIInChI=1S/C14H18O3/c1-3-13(15)12(14(16)17-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1
InChIKeyMXFDUUDGNGSGDD-GFCCVEGCSA-N
XLogP2.39
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
diethyl 2-(2-methyl-3-phenylpropyl)propanedioate
CID 174407288
2-ethoxycarbonyl-4-methyl-5-phenylpentanoic acid
CID 174946151
ethyl 2-benzyl-3-oxo-3-(phenylmethoxyamino)propanoate
CID 57483942
methyl 2-benzyl-3-oxohexanoate
CID 10847297
ethyl (Z)-2-benzyl-3-fluorohex-3-enoate
CID 176961783
ethyl 2-benzyl-3-(furan-2-yl)-3-oxopropanoate
CID 3804703
ethyl 2-benzyl-3-[methoxy(methyl)amino]-3-oxopropanoate
CID 59364045
ethyl 3-oxo-2-[(4-pyrazol-1-ylphenyl)methyl]pentanoate
CID 67456360

Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-benzyl-3-oxopentanoate?
The IUPAC name of ethyl (2R)-2-benzyl-3-oxopentanoate (CID 102294334) is ethyl (2R)-2-benzyl-3-oxopentanoate.
What is the SMILES notation for ethyl (2R)-2-benzyl-3-oxopentanoate?
The canonical SMILES for ethyl (2R)-2-benzyl-3-oxopentanoate is CCOC(=O)[C@H](Cc1ccccc1)C(=O)CC.
What is the InChIKey of ethyl (2R)-2-benzyl-3-oxopentanoate?
The InChIKey is MXFDUUDGNGSGDD-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-13(15)12(14(16)17-4-2)10-11-8-6-5-7-9-11/h5-9,12H,3-4,10H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-2-benzyl-3-oxopentanoate?
ethyl (2R)-2-benzyl-3-oxopentanoate has a molecular weight of 234.30 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-benzyl-3-oxopentanoate is sourced from PubChem (CID 102294334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).