tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate

C17H24O3 — CID 14244204

IUPACtert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate
SMILESCCCC(=O)[C@@](C)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24O3/c1-6-10-14(18)17(5,13-11-8-7-9-12-13)15(19)20-16(2,3)4/h7-9,11-12H,6,10H2,1-5H3/t17-/m0/s1
InChIKeyBHTOFVMPZGRXLC-KRWDZBQOSA-N
MW276.38 g/mol
LogP3.66
Rot. Bonds5

About tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate

tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate (PubChem CID 14244204) has the molecular formula C17H24O3 and a molecular weight of 276.38 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate
PubChem CID14244204
Molecular FormulaC17H24O3
Molecular Weight276.38 g/mol
Exact Mass276.17
IUPAC Nametert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate
SMILESCCCC(=O)[C@@](C)(C(=O)OC(C)(C)C)c1ccccc1
InChIInChI=1S/C17H24O3/c1-6-10-14(18)17(5,13-11-8-7-9-12-13)15(19)20-16(2,3)4/h7-9,11-12H,6,10H2,1-5H3/t17-/m0/s1
InChIKeyBHTOFVMPZGRXLC-KRWDZBQOSA-N
XLogP3.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 53.66
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

1,1-Dimethyl-2-phenylethyl butyrate
CID 24915
Hexyl phenylacetate
CID 221691
Phenethyl octanoate
CID 229888
Butyl phenylacetate
CID 31210
Octyl phenylacetate
CID 61050
3-Hexenyl phenylacetate, (3Z)-
CID 5367698
Benzeneacetic acid, alpha-methyl-, ethyl ester
CID 99643
Citronellyl phenylacetate
CID 8767
Pentyl phenylacetate
CID 98492
Phenethyl decanoate
CID 112733
Ethyl alpha-benzylacetoacetate
CID 246929
Linalyl phenylacetate
CID 251529

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate (CID 14244204) is tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate is CCCC(=O)[C@@](C)(C(=O)OC(C)(C)C)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate?
The InChIKey is BHTOFVMPZGRXLC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H24O3/c1-6-10-14(18)17(5,13-11-8-7-9-12-13)15(19)20-16(2,3)4/h7-9,11-12H,6,10H2,1-5H3/t17-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate?
tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate has a molecular weight of 276.38 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-oxo-2-phenylhexanoate is sourced from PubChem (CID 14244204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).