methyl 2-benzyl-3-oxohexanoate

C14H18O3 — CID 10847297

IUPACmethyl 2-benzyl-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O3/c1-3-7-13(15)12(14(16)17-2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3
InChIKeyZOFBUHVHWOMFNT-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.39
Rot. Bonds6

About methyl 2-benzyl-3-oxohexanoate

methyl 2-benzyl-3-oxohexanoate (PubChem CID 10847297) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is methyl 2-benzyl-3-oxohexanoate.

Molecular Properties

Compound Namemethyl 2-benzyl-3-oxohexanoate
PubChem CID10847297
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Namemethyl 2-benzyl-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccccc1)C(=O)OC
InChIInChI=1S/C14H18O3/c1-3-7-13(15)12(14(16)17-2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3
InChIKeyZOFBUHVHWOMFNT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-benzyl-5-chloro-3-oxopentanoate
CID 100965612
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
methyl 2-benzyl-3-oxobutanoate
CID 10679785
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
methyl 3-oxo-2-(2-phenylethyl)octanoate
CID 18370999
methyl 5-benzyl-4,6-dioxoundecanoate
CID 20540779
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
azane;methyl (2R)-2-chloro-3-phenylpropanoate
CID 135340026
methyl 2-methyl-3-phenylpropanoate
CID 11105919

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-3-oxohexanoate?
The IUPAC name of methyl 2-benzyl-3-oxohexanoate (CID 10847297) is methyl 2-benzyl-3-oxohexanoate.
What is the SMILES notation for methyl 2-benzyl-3-oxohexanoate?
The canonical SMILES for methyl 2-benzyl-3-oxohexanoate is CCCC(=O)C(Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-3-oxohexanoate?
The InChIKey is ZOFBUHVHWOMFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c1-3-7-13(15)12(14(16)17-2)10-11-8-5-4-6-9-11/h4-6,8-9,12H,3,7,10H2,1-2H3.
What are the key properties of methyl 2-benzyl-3-oxohexanoate?
methyl 2-benzyl-3-oxohexanoate 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 2-benzyl-3-oxohexanoate is sourced from PubChem (CID 10847297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).