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

C14H18O3 — CID 100937736

IUPACmethyl 4-oxo-2-(2-phenylethyl)pentanoate
SMILESCOC(=O)C(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C14H18O3/c1-11(15)10-13(14(16)17-2)9-8-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyHLEAHMFYEFDTAC-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds6

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

methyl 4-oxo-2-(2-phenylethyl)pentanoate (PubChem CID 100937736) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 4-oxo-2-(2-phenylethyl)pentanoate.

Molecular Properties

Compound Namemethyl 4-oxo-2-(2-phenylethyl)pentanoate
PubChem CID100937736
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl 4-oxo-2-(2-phenylethyl)pentanoate
SMILESCOC(=O)C(CCc1ccccc1)CC(C)=O
InChIInChI=1S/C14H18O3/c1-11(15)10-13(14(16)17-2)9-8-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3
InChIKeyHLEAHMFYEFDTAC-UHFFFAOYSA-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

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Related Compounds

(3R)-3-methoxycarbonyl-5-phenylpentanoic acid
CID 18652850
4-O-tert-butyl 1-O-methyl 2-(2-phenylethyl)butanedioate
CID 57301748
(3R)-3-methoxycarbonyl-6-phenylhexanoic acid
CID 67881908
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
methyl 2-(ethylaminomethyl)-4-phenylbutanoate
CID 70089757
acetic acid;methyl (2S)-2-amino-4-phenylbutanoate
CID 170899372
methyl (2S)-2-amino-4-phenylbutanoate
CID 10867190
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
methyl 2-[[acetyl(phenylmethoxy)amino]methyl]-4-phenylbutanoate
CID 59055890
methyl 2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-phenylbutanoate
CID 156758863
methyl (2S)-2-(chloroamino)-4-phenylbutanoate
CID 121299211
4-(methylamino)-6-phenylhexan-2-one
CID 10420495

Frequently Asked Questions

What is the IUPAC name of methyl 4-oxo-2-(2-phenylethyl)pentanoate?
The IUPAC name of methyl 4-oxo-2-(2-phenylethyl)pentanoate (CID 100937736) is methyl 4-oxo-2-(2-phenylethyl)pentanoate.
What is the SMILES notation for methyl 4-oxo-2-(2-phenylethyl)pentanoate?
The canonical SMILES for methyl 4-oxo-2-(2-phenylethyl)pentanoate is COC(=O)C(CCc1ccccc1)CC(C)=O.
What is the InChIKey of methyl 4-oxo-2-(2-phenylethyl)pentanoate?
The InChIKey is HLEAHMFYEFDTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-11(15)10-13(14(16)17-2)9-8-12-6-4-3-5-7-12/h3-7,13H,8-10H2,1-2H3.
What are the key properties of methyl 4-oxo-2-(2-phenylethyl)pentanoate?
methyl 4-oxo-2-(2-phenylethyl)pentanoate 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 methyl 4-oxo-2-(2-phenylethyl)pentanoate is sourced from PubChem (CID 100937736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).