methyl 2-methyl-3-oxo-5-phenylpentanoate

C13H16O3 — CID 12583050

IUPACmethyl 2-methyl-3-oxo-5-phenylpentanoate
SMILESCOC(=O)C(C)C(=O)CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyVVIUWCTXHCWUOW-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-methyl-3-oxo-5-phenylpentanoate

methyl 2-methyl-3-oxo-5-phenylpentanoate (PubChem CID 12583050) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 2-methyl-3-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl 2-methyl-3-oxo-5-phenylpentanoate
PubChem CID12583050
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 2-methyl-3-oxo-5-phenylpentanoate
SMILESCOC(=O)C(C)C(=O)CCc1ccccc1
InChIInChI=1S/C13H16O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3
InChIKeyVVIUWCTXHCWUOW-UHFFFAOYSA-N
XLogP2.00
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.00
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

methyl 2-acetamido-3-oxo-5-phenylpentanoate
CID 19019941
4-bromo-1-phenylpentan-3-one
CID 121216753
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
CID 58675133
(4R)-4-amino-5-methyl-1-phenylhexan-3-one;hydrochloride
CID 54757376
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
methyl (2S,3R)-3-hydroxy-2-(3-phenylpropanoylamino)butanoate
CID 102464818
methyl 3-oxo-2-(phenoxycarbonylamino)-5-phenylpentanoate
CID 139842659
2-methoxy-1,5-diphenylpentan-3-one
CID 50994790
[(2R)-1-methoxy-3-oxo-5-phenylpentan-2-yl]urea
CID 157112408
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-3-oxo-5-phenylpentanoate?
The IUPAC name of methyl 2-methyl-3-oxo-5-phenylpentanoate (CID 12583050) is methyl 2-methyl-3-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl 2-methyl-3-oxo-5-phenylpentanoate?
The canonical SMILES for methyl 2-methyl-3-oxo-5-phenylpentanoate is COC(=O)C(C)C(=O)CCc1ccccc1.
What is the InChIKey of methyl 2-methyl-3-oxo-5-phenylpentanoate?
The InChIKey is VVIUWCTXHCWUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-10(13(15)16-2)12(14)9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3.
What are the key properties of methyl 2-methyl-3-oxo-5-phenylpentanoate?
methyl 2-methyl-3-oxo-5-phenylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-3-oxo-5-phenylpentanoate is sourced from PubChem (CID 12583050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).