methyl 3-methyl-4-oxo-2-phenylpentanoate

C13H16O3 — CID 101419627

IUPACmethyl 3-methyl-4-oxo-2-phenylpentanoate
SMILESCOC(=O)C(c1ccccc1)C(C)C(C)=O
InChIInChI=1S/C13H16O3/c1-9(10(2)14)12(13(15)16-3)11-7-5-4-6-8-11/h4-9,12H,1-3H3
InChIKeyGXVHAUZKQLCMON-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.17
Rot. Bonds4

About methyl 3-methyl-4-oxo-2-phenylpentanoate

methyl 3-methyl-4-oxo-2-phenylpentanoate (PubChem CID 101419627) has the molecular formula C13H16O3 and a molecular weight of 220.27 g/mol. Its IUPAC name is methyl 3-methyl-4-oxo-2-phenylpentanoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-oxo-2-phenylpentanoate
PubChem CID101419627
Molecular FormulaC13H16O3
Molecular Weight220.27 g/mol
Exact Mass220.11
IUPAC Namemethyl 3-methyl-4-oxo-2-phenylpentanoate
SMILESCOC(=O)C(c1ccccc1)C(C)C(C)=O
InChIInChI=1S/C13H16O3/c1-9(10(2)14)12(13(15)16-3)11-7-5-4-6-8-11/h4-9,12H,1-3H3
InChIKeyGXVHAUZKQLCMON-UHFFFAOYSA-N
XLogP2.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

dimethyl 2-acetyl-3-phenylbutanedioate
CID 67244265
methyl (2R,3S)-3-fluoro-2,3-diphenylpropanoate
CID 72723306
methyl 3-iodo-2,3-diphenylpropanoate
CID 10451510
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242
methyl 2-methyl-3,3-diphenylpropanoate
CID 14089584
methyl 3-methyl-2-(4-phenylphenyl)butanoate
CID 65454371
methyl 2-acetyl-3-phenylbutanoate
CID 12561390
ethane;methyl 2-methyl-3-phenylbutanoate
CID 161408482
methyl 3-(methoxycarbonylamino)-4-methyl-2-phenylpentanoate
CID 13248569
methyl (2S,3R)-3-fluoro-2-methyl-3-phenylpropanoate
CID 12617133
methyl (2S,3S)-3-fluoro-2-methyl-3-phenylpropanoate
CID 23234221
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-oxo-2-phenylpentanoate?
The IUPAC name of methyl 3-methyl-4-oxo-2-phenylpentanoate (CID 101419627) is methyl 3-methyl-4-oxo-2-phenylpentanoate.
What is the SMILES notation for methyl 3-methyl-4-oxo-2-phenylpentanoate?
The canonical SMILES for methyl 3-methyl-4-oxo-2-phenylpentanoate is COC(=O)C(c1ccccc1)C(C)C(C)=O.
What is the InChIKey of methyl 3-methyl-4-oxo-2-phenylpentanoate?
The InChIKey is GXVHAUZKQLCMON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O3/c1-9(10(2)14)12(13(15)16-3)11-7-5-4-6-8-11/h4-9,12H,1-3H3.
What are the key properties of methyl 3-methyl-4-oxo-2-phenylpentanoate?
methyl 3-methyl-4-oxo-2-phenylpentanoate has a molecular weight of 220.27 g/mol, XLogP of 2.17, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-oxo-2-phenylpentanoate is sourced from PubChem (CID 101419627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).