methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate

C15H20O3 — CID 18370896

IUPACmethyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
SMILESCOC(=O)C(CCc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C15H20O3/c1-11(2)14(16)13(15(17)18-3)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyKDWZUGRXORWFGL-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.63
Rot. Bonds6

About methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate

methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate (PubChem CID 18370896) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
PubChem CID18370896
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
SMILESCOC(=O)C(CCc1ccccc1)C(=O)C(C)C
InChIInChI=1S/C15H20O3/c1-11(2)14(16)13(15(17)18-3)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyKDWZUGRXORWFGL-UHFFFAOYSA-N
XLogP2.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.63
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 (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
methyl (2S)-3-methyl-2-[(4-methyl-1-phenylpentan-3-yl)amino]butanoate
CID 24808744
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl (2S)-3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoate
CID 664807
(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
2-[(1-methoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoic acid
CID 22042507
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
methyl (2S)-2-[[(2R)-2-hydroxy-4-phenylbutanoyl]amino]propanoate
CID 101200785
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate?
The IUPAC name of methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate (CID 18370896) is methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate.
What is the SMILES notation for methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate?
The canonical SMILES for methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate is COC(=O)C(CCc1ccccc1)C(=O)C(C)C.
What is the InChIKey of methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate?
The InChIKey is KDWZUGRXORWFGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(2)14(16)13(15(17)18-3)10-9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3.
What are the key properties of methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate?
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate has a molecular weight of 248.32 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate is sourced from PubChem (CID 18370896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).