methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate

C15H20O3 — CID 76752029

IUPACmethyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
SMILESCOC(=O)CC(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)14(17)12(10-13(16)18-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3
InChIKeyJQEWZENXWTWHSE-UHFFFAOYSA-N
MW248.32 g/mol
LogP2.95
Rot. Bonds4

About methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate

methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate (PubChem CID 76752029) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate.

Molecular Properties

Compound Namemethyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
PubChem CID76752029
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Namemethyl 5,5-dimethyl-4-oxo-3-phenylhexanoate
SMILESCOC(=O)CC(C(=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)14(17)12(10-13(16)18-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3
InChIKeyJQEWZENXWTWHSE-UHFFFAOYSA-N
XLogP2.95
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.32
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(methylamino)-4-oxo-3-phenylbutanoate
CID 10013769
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
(3S)-5-methoxy-5-oxo-3-phenylpentanoic acid
CID 71352827
1-methoxy-3,3-dimethyl-1-phenylbutan-2-one
CID 58533113
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
methyl 5-hydroxy-3-oxo-5-phenylpentanoate
CID 11020460
methyl 3-[4-(2-bromo-2-methylpropanoyl)phenyl]-3-phenylpropanoate
CID 68861696
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
methyl (3S)-3-(4-methoxyphenyl)-3-phenylpropanoate
CID 134965407
methyl (3S)-3-anilino-3-phenylpropanoate
CID 10777401
ethane;methanamine;methyl 3-methoxy-3-phenylpropanoate
CID 143560170
methyl (3S)-3-phenylpent-4-enoate
CID 10511884

Frequently Asked Questions

What is the IUPAC name of methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate?
The IUPAC name of methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate (CID 76752029) is methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate.
What is the SMILES notation for methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate?
The canonical SMILES for methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate is COC(=O)CC(C(=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate?
The InChIKey is JQEWZENXWTWHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)14(17)12(10-13(16)18-4)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3.
What are the key properties of methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate?
methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate has a molecular weight of 248.32 g/mol, XLogP of 2.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5,5-dimethyl-4-oxo-3-phenylhexanoate is sourced from PubChem (CID 76752029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).