2-methylbutyl 4-oxo-4-phenylbutanoate

C15H20O3 — CID 162412375

IUPAC2-methylbutyl 4-oxo-4-phenylbutanoate
SMILESCCC(C)COC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-3-12(2)11-18-15(17)10-9-14(16)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyZAEFLIDODNGOTK-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.24
Rot. Bonds7

About 2-methylbutyl 4-oxo-4-phenylbutanoate

2-methylbutyl 4-oxo-4-phenylbutanoate (PubChem CID 162412375) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is 2-methylbutyl 4-oxo-4-phenylbutanoate.

Molecular Properties

Compound Name2-methylbutyl 4-oxo-4-phenylbutanoate
PubChem CID162412375
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name2-methylbutyl 4-oxo-4-phenylbutanoate
SMILESCCC(C)COC(=O)CCC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-3-12(2)11-18-15(17)10-9-14(16)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3
InChIKeyZAEFLIDODNGOTK-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
[(2S)-2-methylbutyl] 2-oxo-2-phenylacetate
CID 156598358
2-fluorobutyl 4-oxo-4-(4-phenylphenyl)butanoate
CID 121368180
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
7-methyloctyl 4-oxo-4-phenylbutanoate
CID 123479045
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
8-O-(2-methoxy-2-oxoethyl) 1-O-methyl octanedioate;2-methylbutyl benzoate
CID 91299758
6-amino-4-methyl-1-phenyloctan-1-one
CID 167240077
[(2S)-1-(14-oxo-14-phenyltetradecanoyl)oxybutan-2-yl] hexadecanoate
CID 70839933
2-methylbutyl 2-phenylbutanoate
CID 129279414
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573

Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-oxo-4-phenylbutanoate?
The IUPAC name of 2-methylbutyl 4-oxo-4-phenylbutanoate (CID 162412375) is 2-methylbutyl 4-oxo-4-phenylbutanoate.
What is the SMILES notation for 2-methylbutyl 4-oxo-4-phenylbutanoate?
The canonical SMILES for 2-methylbutyl 4-oxo-4-phenylbutanoate is CCC(C)COC(=O)CCC(=O)c1ccccc1.
What is the InChIKey of 2-methylbutyl 4-oxo-4-phenylbutanoate?
The InChIKey is ZAEFLIDODNGOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-3-12(2)11-18-15(17)10-9-14(16)13-7-5-4-6-8-13/h4-8,12H,3,9-11H2,1-2H3.
What are the key properties of 2-methylbutyl 4-oxo-4-phenylbutanoate?
2-methylbutyl 4-oxo-4-phenylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.24, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-oxo-4-phenylbutanoate is sourced from PubChem (CID 162412375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).