(3S)-5-ethoxy-5-oxo-3-phenylpentanoate

C13H15O4- — CID 71354440

IUPAC(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
SMILESCCOC(=O)C[C@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-17-13(16)9-11(8-12(14)15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeyYRTMKJSCLUJGPA-NSHDSACASA-M
MW235.26 g/mol
LogP0.86
Rot. Bonds6

About (3S)-5-ethoxy-5-oxo-3-phenylpentanoate

(3S)-5-ethoxy-5-oxo-3-phenylpentanoate (PubChem CID 71354440) has the molecular formula C13H15O4- and a molecular weight of 235.26 g/mol. Its IUPAC name is (3S)-5-ethoxy-5-oxo-3-phenylpentanoate.

Molecular Properties

Compound Name(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
PubChem CID71354440
Molecular FormulaC13H15O4-
Molecular Weight235.26 g/mol
Exact Mass235.10
IUPAC Name(3S)-5-ethoxy-5-oxo-3-phenylpentanoate
SMILESCCOC(=O)C[C@H](CC(=O)[O-])c1ccccc1
InChIInChI=1S/C13H16O4/c1-2-17-13(16)9-11(8-12(14)15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/p-1/t11-/m0/s1
InChIKeyYRTMKJSCLUJGPA-NSHDSACASA-M
XLogP0.86
TPSA66.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-ethoxy-5-oxo-3-phenylpentanoate
CID 71341671
ethyl 4-fluoro-3-phenylbutanoate
CID 121436006
ethyl (3S)-3-hydroxy-3-phenylpropanoate
CID 853697
ethyl 3-phenylhex-5-enoate
CID 11481375
ethyl (3S)-6-amino-3-phenylhexanoate
CID 70000941
ethyl 6-amino-3-phenylhexanoate;hydrochloride
CID 18322859
ethyl 4-(carbamoylamino)-3-phenylbutanoate
CID 174939908
ethyl 4-diethoxyphosphoryl-3-phenylbutanoate
CID 50906118
ethoxy-(4-ethoxy-4-oxo-2-phenylbutyl)phosphinic acid
CID 54223800
ethyl (3R,5S)-3,5-dihydroxy-5-phenylpentanoate
CID 23239477
ethyl 3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
CID 11695630
ethyl (4S,6R)-6-hydroxy-4-phenylheptanoate
CID 10944846

Frequently Asked Questions

What is the IUPAC name of (3S)-5-ethoxy-5-oxo-3-phenylpentanoate?
The IUPAC name of (3S)-5-ethoxy-5-oxo-3-phenylpentanoate (CID 71354440) is (3S)-5-ethoxy-5-oxo-3-phenylpentanoate.
What is the SMILES notation for (3S)-5-ethoxy-5-oxo-3-phenylpentanoate?
The canonical SMILES for (3S)-5-ethoxy-5-oxo-3-phenylpentanoate is CCOC(=O)C[C@H](CC(=O)[O-])c1ccccc1.
What is the InChIKey of (3S)-5-ethoxy-5-oxo-3-phenylpentanoate?
The InChIKey is YRTMKJSCLUJGPA-NSHDSACASA-M. The full InChI is InChI=1S/C13H16O4/c1-2-17-13(16)9-11(8-12(14)15)10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)/p-1/t11-/m0/s1.
What are the key properties of (3S)-5-ethoxy-5-oxo-3-phenylpentanoate?
(3S)-5-ethoxy-5-oxo-3-phenylpentanoate has a molecular weight of 235.26 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-ethoxy-5-oxo-3-phenylpentanoate is sourced from PubChem (CID 71354440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).