methyl 3-oxo-2-(2-phenylethyl)octanoate

C17H24O3 — CID 18370999

IUPACmethyl 3-oxo-2-(2-phenylethyl)octanoate
SMILESCCCCCC(=O)C(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H24O3/c1-3-4-6-11-16(18)15(17(19)20-2)13-12-14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-13H2,1-2H3
InChIKeyMBWSGZFSJIURBA-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.56
Rot. Bonds9

About methyl 3-oxo-2-(2-phenylethyl)octanoate

methyl 3-oxo-2-(2-phenylethyl)octanoate (PubChem CID 18370999) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is methyl 3-oxo-2-(2-phenylethyl)octanoate.

Molecular Properties

Compound Namemethyl 3-oxo-2-(2-phenylethyl)octanoate
PubChem CID18370999
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Namemethyl 3-oxo-2-(2-phenylethyl)octanoate
SMILESCCCCCC(=O)C(CCc1ccccc1)C(=O)OC
InChIInChI=1S/C17H24O3/c1-3-4-6-11-16(18)15(17(19)20-2)13-12-14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-13H2,1-2H3
InChIKeyMBWSGZFSJIURBA-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-1-phenylnonan-4-one
CID 135039078
4-methoxycarbonyl-5-oxodecanoic acid
CID 162718836
(3S)-3-methyl-1-phenylpentadecan-4-one
CID 158218990
(3S)-3-methyl-1-phenyltridecan-4-one
CID 157198847
methyl 4-methyl-3-oxo-2-(2-phenylethyl)pentanoate
CID 18370896
methyl 5-benzyl-4,6-dioxoundecanoate
CID 20540779
methyl 2-benzyl-3-oxohexanoate
CID 10847297
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
pentyl 3-oxo-2-(2-phenylethyl)butanoate
CID 18370478
(1-amino-3-phenylpropyl) octadecanoate
CID 70406145
3-amino-1-methoxy-7-phenylheptan-4-one
CID 116567219

Frequently Asked Questions

What is the IUPAC name of methyl 3-oxo-2-(2-phenylethyl)octanoate?
The IUPAC name of methyl 3-oxo-2-(2-phenylethyl)octanoate (CID 18370999) is methyl 3-oxo-2-(2-phenylethyl)octanoate.
What is the SMILES notation for methyl 3-oxo-2-(2-phenylethyl)octanoate?
The canonical SMILES for methyl 3-oxo-2-(2-phenylethyl)octanoate is CCCCCC(=O)C(CCc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 3-oxo-2-(2-phenylethyl)octanoate?
The InChIKey is MBWSGZFSJIURBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-3-4-6-11-16(18)15(17(19)20-2)13-12-14-9-7-5-8-10-14/h5,7-10,15H,3-4,6,11-13H2,1-2H3.
What are the key properties of methyl 3-oxo-2-(2-phenylethyl)octanoate?
methyl 3-oxo-2-(2-phenylethyl)octanoate has a molecular weight of 276.38 g/mol, XLogP of 3.56, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-oxo-2-(2-phenylethyl)octanoate is sourced from PubChem (CID 18370999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).