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

C15H20O3 — CID 58307925

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

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

methyl 2-benzyl-5-methyl-4-oxohexanoate (PubChem CID 58307925) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 2-benzyl-5-methyl-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-5-methyl-4-oxohexanoate
PubChem CID58307925
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 2-benzyl-5-methyl-4-oxohexanoate
SMILESCOC(=O)C(CC(=O)C(C)C)Cc1ccccc1
InChIInChI=1S/C15H20O3/c1-11(2)14(16)10-13(15(17)18-3)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3
InChIKeyRLKSIKITLUYLPZ-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 (2R,5S)-2-benzyl-4-oxo-6-phenyl-5-[(2-phenylacetyl)amino]hexanoate
CID 162042256
methyl 2-benzyl-4-oxobutanoate
CID 10608348
methyl 2-benzyl-4-methyl-5-oxohexanoate
CID 163944835
methyl 2-methyl-3-phenylpropanoate
CID 11105919
methyl (E)-2-benzyl-6-methylhept-4-enoate
CID 10467112
methyl N-[(2R)-5-methyl-4-oxo-1-phenylhexan-2-yl]carbamate
CID 59470684
dimethyl 4-benzyl-2,2-dimethoxypentanedioate
CID 15097817
methyl 2-benzyl-4-(dimethylamino)butanoate
CID 170551265
methyl 5-methyl-4-oxo-2-[[2-(2-trimethylsilylethynyl)phenyl]methyl]hexanoate
CID 12027456
methyl (2R)-2-benzyl-4-(2,6-dihydroxy-4-methylphenyl)-4-oxobutanoate
CID 158294371
tert-butyl (2S,5R)-2-benzyl-5-(methylamino)-4-oxohexanoate
CID 159506987
methyl (2R,3R)-2,3-dimethyl-4-phenylbutanoate
CID 170849387

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-5-methyl-4-oxohexanoate?
The IUPAC name of methyl 2-benzyl-5-methyl-4-oxohexanoate (CID 58307925) is methyl 2-benzyl-5-methyl-4-oxohexanoate.
What is the SMILES notation for methyl 2-benzyl-5-methyl-4-oxohexanoate?
The canonical SMILES for methyl 2-benzyl-5-methyl-4-oxohexanoate is COC(=O)C(CC(=O)C(C)C)Cc1ccccc1.
What is the InChIKey of methyl 2-benzyl-5-methyl-4-oxohexanoate?
The InChIKey is RLKSIKITLUYLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-11(2)14(16)10-13(15(17)18-3)9-12-7-5-4-6-8-12/h4-8,11,13H,9-10H2,1-3H3.
What are the key properties of methyl 2-benzyl-5-methyl-4-oxohexanoate?
methyl 2-benzyl-5-methyl-4-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-5-methyl-4-oxohexanoate is sourced from PubChem (CID 58307925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).