(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate

C15H20O3 — CID 70462987

IUPAC(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)11-14(17)18-10-9-13(16)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyHHOWYOFQRVZYTJ-UHFFFAOYSA-N
MW248.32 g/mol
LogP3.24
Rot. Bonds5

About (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate

(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate (PubChem CID 70462987) has the molecular formula C15H20O3 and a molecular weight of 248.32 g/mol. Its IUPAC name is (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate.

Molecular Properties

Compound Name(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
PubChem CID70462987
Molecular FormulaC15H20O3
Molecular Weight248.32 g/mol
Exact Mass248.14
IUPAC Name(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate
SMILESCC(C)(C)CC(=O)OCCC(=O)c1ccccc1
InChIInChI=1S/C15H20O3/c1-15(2,3)11-14(17)18-10-9-13(16)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyHHOWYOFQRVZYTJ-UHFFFAOYSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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

(3-oxo-3-phenylpropyl) octadecanoate
CID 57115638
3-methoxy-1-phenylpropan-1-one
CID 10942788
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
(4-oxo-4-phenylbutyl) 4-oxo-4-phenylbutanoate
CID 101243722
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
phenacyl (3R)-3-hydroxy-3-methylpentanoate
CID 14663335
hexyl 4-oxo-4-phenylbutanoate
CID 12510433
3-amino-3-hydroxy-1-phenylbutan-1-one
CID 141444107
2-(1,3-dioxoisoindol-2-yl)ethyl 3,3-dimethylbutanoate
CID 52887662
1-phenyl-3-(4-propanoylphenoxy)propan-1-one
CID 116692107
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
(3-oxo-3-phenylpropyl) hydrogen sulfite
CID 174749315

Frequently Asked Questions

What is the IUPAC name of (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate?
The IUPAC name of (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate (CID 70462987) is (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate.
What is the SMILES notation for (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate?
The canonical SMILES for (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate is CC(C)(C)CC(=O)OCCC(=O)c1ccccc1.
What is the InChIKey of (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate?
The InChIKey is HHOWYOFQRVZYTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3/c1-15(2,3)11-14(17)18-10-9-13(16)12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate?
(3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate has a molecular weight of 248.32 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxo-3-phenylpropyl) 3,3-dimethylbutanoate is sourced from PubChem (CID 70462987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).