tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate

C17H24O4 — CID 11055444

IUPACtert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H24O4/c1-17(2,3)21-16(20)12-15(19)11-14(18)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m0/s1
InChIKeySIYAAZQFQLHKBF-AWEZNQCLSA-N
MW292.38 g/mol
LogP2.67
Rot. Bonds7

About tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate

tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate (PubChem CID 11055444) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate.

Molecular Properties

Compound Nametert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate
PubChem CID11055444
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Nametert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate
SMILESCC(C)(C)OC(=O)CC(=O)C[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H24O4/c1-17(2,3)21-16(20)12-15(19)11-14(18)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m0/s1
InChIKeySIYAAZQFQLHKBF-AWEZNQCLSA-N
XLogP2.67
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate?
The IUPAC name of tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate (CID 11055444) is tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate.
What is the SMILES notation for tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate?
The canonical SMILES for tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate is CC(C)(C)OC(=O)CC(=O)C[C@@H](O)CCc1ccccc1.
What is the InChIKey of tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate?
The InChIKey is SIYAAZQFQLHKBF-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H24O4/c1-17(2,3)21-16(20)12-15(19)11-14(18)10-9-13-7-5-4-6-8-13/h4-8,14,18H,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate?
tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate has a molecular weight of 292.38 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-5-hydroxy-3-oxo-7-phenylheptanoate is sourced from PubChem (CID 11055444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).