tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate

C22H26O3 — CID 58675133

IUPACtert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
SMILESCC(C(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26O3/c1-16(21(24)25-22(2,3)4)20(23)15-12-17-10-13-19(14-11-17)18-8-6-5-7-9-18/h5-11,13-14,16H,12,15H2,1-4H3
InChIKeyBBUFLILPUIMHOX-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.83
Rot. Bonds6

About tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate

tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate (PubChem CID 58675133) has the molecular formula C22H26O3 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
PubChem CID58675133
Molecular FormulaC22H26O3
Molecular Weight338.45 g/mol
Exact Mass338.19
IUPAC Nametert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate
SMILESCC(C(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C
InChIInChI=1S/C22H26O3/c1-16(21(24)25-22(2,3)4)20(23)15-12-17-10-13-19(14-11-17)18-8-6-5-7-9-18/h5-11,13-14,16H,12,15H2,1-4H3
InChIKeyBBUFLILPUIMHOX-UHFFFAOYSA-N
XLogP4.83
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-methyl-3-oxo-6-phenylhexanoate
CID 139977690
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
tert-butyl 2-amino-3-(4-phenylphenyl)propanoate;hydrochloride
CID 141206452
1-O-tert-butyl 4-O-propan-2-yl 3-methyl-2-[2-(4-phenylphenyl)acetyl]butanedioate
CID 167054921
4-O-tert-butyl 1-O-methyl (2R)-3-[2-(4-phenylphenyl)acetyl]-2-propan-2-ylbutanedioate
CID 175104747
tert-butyl 3-hydroxy-5-(4-phenylphenyl)pentanoate
CID 11624016
4-O-tert-butyl 1-O-methyl 2-amino-3-[(4-phenylphenyl)methyl]butanedioate
CID 70084320
ethane;3-(4-phenylphenyl)propanoic acid
CID 91257280
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366
ditert-butyl (3R)-4-oxo-3-[(4-phenylphenyl)methyl]heptanedioate
CID 148687228
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
N-methoxy-3-(4-phenylphenyl)propanamide
CID 144913609

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate (CID 58675133) is tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate is CC(C(=O)CCc1ccc(-c2ccccc2)cc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate?
The InChIKey is BBUFLILPUIMHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3/c1-16(21(24)25-22(2,3)4)20(23)15-12-17-10-13-19(14-11-17)18-8-6-5-7-9-18/h5-11,13-14,16H,12,15H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate?
tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate has a molecular weight of 338.45 g/mol, XLogP of 4.83, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methyl-3-oxo-5-(4-phenylphenyl)pentanoate is sourced from PubChem (CID 58675133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).