[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate

C19H24O6 — CID 54417005

IUPAC[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(OC(=O)CC(C)=O)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H24O6/c1-13(20)11-16(22)24-19(18(3,4)5,15-9-7-6-8-10-15)25-17(23)12-14(2)21/h6-10H,11-12H2,1-5H3
InChIKeyVYDWARSRTUHABM-UHFFFAOYSA-N
MW348.40 g/mol
LogP2.93
Rot. Bonds7

About [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate

[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate (PubChem CID 54417005) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate.

Molecular Properties

Compound Name[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate
PubChem CID54417005
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate
SMILESCC(=O)CC(=O)OC(OC(=O)CC(C)=O)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C19H24O6/c1-13(20)11-16(22)24-19(18(3,4)5,15-9-7-6-8-10-15)25-17(23)12-14(2)21/h6-10H,11-12H2,1-5H3
InChIKeyVYDWARSRTUHABM-UHFFFAOYSA-N
XLogP2.93
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-phenylpropan-2-yl 3-oxobutanoate
CID 13319262
4,4,4-triphenylbutyl 3-oxobutanoate
CID 174480390
(1-methoxy-1,1-diphenylpropan-2-yl) 3-oxobutanoate
CID 174762715
2-phenylpropan-2-yl 2-aminoacetate;2-phenylpropan-2-yl propanoate
CID 160872779
tert-butyl 3-oxobutanoate;zirconium(4+)
CID 175741661
(2-methyl-1-pyridin-2-ylpropan-2-yl) 3-oxobutanoate
CID 174998707
(3-acetyloxy-2,3-diphenylbutan-2-yl) acetate
CID 135011938
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599
2-phenylpropan-2-yl 3-cyclopropyl-3-oxopropanoate
CID 138594023
tert-butyl 3-oxo-3-phenylsulfanylpropanoate
CID 12732828
2-phenylpropan-2-yl 3-[3-oxo-3-(2-phenylpropan-2-yloxy)propyl]sulfanylpropanoate
CID 70006698
2-phenylpropan-2-yl carbamate;propane
CID 175117543

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate?
The IUPAC name of [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate (CID 54417005) is [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate.
What is the SMILES notation for [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate?
The canonical SMILES for [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate is CC(=O)CC(=O)OC(OC(=O)CC(C)=O)(c1ccccc1)C(C)(C)C.
What is the InChIKey of [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate?
The InChIKey is VYDWARSRTUHABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O6/c1-13(20)11-16(22)24-19(18(3,4)5,15-9-7-6-8-10-15)25-17(23)12-14(2)21/h6-10H,11-12H2,1-5H3.
What are the key properties of [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate?
[2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate has a molecular weight of 348.40 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-(3-oxobutanoyloxy)-1-phenylpropyl] 3-oxobutanoate is sourced from PubChem (CID 54417005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).