tert-butyl 2-methyl-3-oxo-6-phenylhexanoate

C17H24O3 — CID 139977690

IUPACtert-butyl 2-methyl-3-oxo-6-phenylhexanoate
SMILESCC(C(=O)CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O3/c1-13(16(19)20-17(2,3)4)15(18)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,8,11-12H2,1-4H3
InChIKeyLBKWHMMDAKZHJL-UHFFFAOYSA-N
MW276.38 g/mol
LogP3.56
Rot. Bonds6

About tert-butyl 2-methyl-3-oxo-6-phenylhexanoate

tert-butyl 2-methyl-3-oxo-6-phenylhexanoate (PubChem CID 139977690) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl 2-methyl-3-oxo-6-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl 2-methyl-3-oxo-6-phenylhexanoate
PubChem CID139977690
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nametert-butyl 2-methyl-3-oxo-6-phenylhexanoate
SMILESCC(C(=O)CCCc1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C17H24O3/c1-13(16(19)20-17(2,3)4)15(18)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,8,11-12H2,1-4H3
InChIKeyLBKWHMMDAKZHJL-UHFFFAOYSA-N
XLogP3.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.56
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-5-(4-phenylphenyl)pentanoate
CID 58675133
tert-butyl 2-hydroxy-3-oxo-7-phenylheptanoate
CID 91177366
tert-butyl N-[(2S)-5-phenylpentan-2-yl]carbamate
CID 174720496
tert-butyl 3-phenylpropyl carbonate
CID 24789021
methyl 2-methyl-3-oxo-5-phenylpentanoate
CID 12583050
[(2-methylpropan-2-yl)oxycarbonylamino] 4-phenylbutanoate
CID 121415285
(2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-phenyl-2-propan-2-ylhexanoic acid
CID 20658003
3-methyl-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(2-phenylethyl)butanoic acid
CID 155669884
tert-butyl 2-amino-2-(4-phenylbutylamino)acetate
CID 67596863
2-methyl-7-phenylheptan-3-one
CID 13129845
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
(2R)-3-amino-2-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpentanoic acid
CID 56923716

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methyl-3-oxo-6-phenylhexanoate?
The IUPAC name of tert-butyl 2-methyl-3-oxo-6-phenylhexanoate (CID 139977690) is tert-butyl 2-methyl-3-oxo-6-phenylhexanoate.
What is the SMILES notation for tert-butyl 2-methyl-3-oxo-6-phenylhexanoate?
The canonical SMILES for tert-butyl 2-methyl-3-oxo-6-phenylhexanoate is CC(C(=O)CCCc1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methyl-3-oxo-6-phenylhexanoate?
The InChIKey is LBKWHMMDAKZHJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24O3/c1-13(16(19)20-17(2,3)4)15(18)12-8-11-14-9-6-5-7-10-14/h5-7,9-10,13H,8,11-12H2,1-4H3.
What are the key properties of tert-butyl 2-methyl-3-oxo-6-phenylhexanoate?
tert-butyl 2-methyl-3-oxo-6-phenylhexanoate has a molecular weight of 276.38 g/mol, XLogP of 3.56, 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-6-phenylhexanoate is sourced from PubChem (CID 139977690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).