methyl 2-benzyl-4-methyl-5-oxohexanoate

C15H20O3 — CID 163944835

IUPACmethyl 2-benzyl-4-methyl-5-oxohexanoate
SMILESCOC(=O)C(Cc1ccccc1)CC(C)C(C)=O
InChIInChI=1S/C15H20O3/c1-11(12(2)16)9-14(15(17)18-3)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3
InChIKeyRUEVGTSGLZDEGP-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.63
Rot. Bonds6

About methyl 2-benzyl-4-methyl-5-oxohexanoate

methyl 2-benzyl-4-methyl-5-oxohexanoate (PubChem CID 163944835) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-benzyl-4-methyl-5-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-4-methyl-5-oxohexanoate
PubChem CID163944835
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-benzyl-4-methyl-5-oxohexanoate
SMILESCOC(=O)C(Cc1ccccc1)CC(C)C(C)=O
InChIInChI=1S/C15H20O3/c1-11(12(2)16)9-14(15(17)18-3)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3
InChIKeyRUEVGTSGLZDEGP-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

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Related Compounds

methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl 2-benzyl-5-methyl-4-oxohexanoate
CID 58307925
methyl 2-benzyl-3-oxobutanoate
CID 10679785
4-methoxycarbonyl-2-methyl-6-phenylhexanoic acid
CID 20548321
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
2-amino-3-phenylpropanoic acid;methyl 2-amino-3-phenylpropanoate
CID 22763650
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (2R)-2-benzyl-3-[(2S)-oxiran-2-yl]propanoate
CID 59131552
benzyl (2S,4R)-2,4-dimethyl-5-oxohexanoate
CID 160638130
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-4-methyl-5-oxohexanoate?
The IUPAC name of methyl 2-benzyl-4-methyl-5-oxohexanoate (CID 163944835) is methyl 2-benzyl-4-methyl-5-oxohexanoate.
What is the SMILES notation for methyl 2-benzyl-4-methyl-5-oxohexanoate?
The canonical SMILES for methyl 2-benzyl-4-methyl-5-oxohexanoate is COC(=O)C(Cc1ccccc1)CC(C)C(C)=O.
What is the InChIKey of methyl 2-benzyl-4-methyl-5-oxohexanoate?
The InChIKey is RUEVGTSGLZDEGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(12(2)16)9-14(15(17)18-3)10-13-7-5-4-6-8-13/h4-8,11,14H,9-10H2,1-3H3.
What are the key properties of methyl 2-benzyl-4-methyl-5-oxohexanoate?
methyl 2-benzyl-4-methyl-5-oxohexanoate 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 2-benzyl-4-methyl-5-oxohexanoate is sourced from PubChem (CID 163944835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).