tert-butyl 3-oxo-4-phenylmethoxybutanoate

C15H20O4 — CID 12035485

IUPACtert-butyl 3-oxo-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)CC(=O)COCc1ccccc1
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(17)9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyNQCSIYAFJRYQHX-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.50
Rot. Bonds6

About tert-butyl 3-oxo-4-phenylmethoxybutanoate

tert-butyl 3-oxo-4-phenylmethoxybutanoate (PubChem CID 12035485) has the molecular formula C15H20O4 and a molecular weight of 264.32 g/mol. Its IUPAC name is tert-butyl 3-oxo-4-phenylmethoxybutanoate.

Molecular Properties

Compound Nametert-butyl 3-oxo-4-phenylmethoxybutanoate
PubChem CID12035485
Molecular FormulaC15H20O4
Molecular Weight264.32 g/mol
Exact Mass264.14
IUPAC Nametert-butyl 3-oxo-4-phenylmethoxybutanoate
SMILESCC(C)(C)OC(=O)CC(=O)COCc1ccccc1
InChIInChI=1S/C15H20O4/c1-15(2,3)19-14(17)9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3
InChIKeyNQCSIYAFJRYQHX-UHFFFAOYSA-N
XLogP2.50
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxo-4-phenylmethoxybutanoate
CID 12768799
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl (5S)-3-oxo-5,6-bis(phenylmethoxy)hexanoate
CID 21040751
5,5-dimethyl-1-phenylmethoxyhexan-2-one
CID 131052640
1-(methylamino)-3-phenylmethoxypropan-2-one
CID 143048834
tert-butyl 2-[2-[2-[2-[2-[2-[3,5-bis[2-[2-[2-[2-(2-phenylmethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 86607046
tert-butyl 2-[2-[2-(phenylmethoxycarbonylamino)ethoxy]ethoxy]acetate
CID 11325667
tert-butyl 2-methyl-2-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-phenylmethoxypropanoate
CID 67345917
tert-butyl 3-oxo-5-phenylmethoxynonanoate
CID 57272843
4-methylidene-1-phenylmethoxyheptan-2-one
CID 163622001
[2-[1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]oxy-2-oxoethyl] 2-(2-phenylmethoxyacetyl)oxypropanoate
CID 142213099
tert-butyl N-[2-methyl-5-oxo-5-[(2-oxo-3-phenylmethoxypropyl)amino]pentyl]carbamate
CID 70192644

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-oxo-4-phenylmethoxybutanoate?
The IUPAC name of tert-butyl 3-oxo-4-phenylmethoxybutanoate (CID 12035485) is tert-butyl 3-oxo-4-phenylmethoxybutanoate.
What is the SMILES notation for tert-butyl 3-oxo-4-phenylmethoxybutanoate?
The canonical SMILES for tert-butyl 3-oxo-4-phenylmethoxybutanoate is CC(C)(C)OC(=O)CC(=O)COCc1ccccc1.
What is the InChIKey of tert-butyl 3-oxo-4-phenylmethoxybutanoate?
The InChIKey is NQCSIYAFJRYQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O4/c1-15(2,3)19-14(17)9-13(16)11-18-10-12-7-5-4-6-8-12/h4-8H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-oxo-4-phenylmethoxybutanoate?
tert-butyl 3-oxo-4-phenylmethoxybutanoate has a molecular weight of 264.32 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-oxo-4-phenylmethoxybutanoate is sourced from PubChem (CID 12035485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).