methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate

C12H14O4 — CID 45113502

IUPACmethyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](O)CC(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1
InChIKeyDCRAGHJTGNLKJA-JTQLQIEISA-N
MW222.24 g/mol
LogP1.18
Rot. Bonds5

About methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate

methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate (PubChem CID 45113502) has the molecular formula C12H14O4 and a molecular weight of 222.24 g/mol. Its IUPAC name is methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
PubChem CID45113502
Molecular FormulaC12H14O4
Molecular Weight222.24 g/mol
Exact Mass222.09
IUPAC Namemethyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
SMILESCOC(=O)C[C@@H](O)CC(=O)c1ccccc1
InChIInChI=1S/C12H14O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1
InChIKeyDCRAGHJTGNLKJA-JTQLQIEISA-N
XLogP1.18
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,5S)-3,5-dihydroxy-1,7-diphenylheptane-1,7-dione
CID 57327357
methyl 3-benzoyl-4-oxo-4-phenylbutanoate
CID 10979354
methyl (3S)-3-hydroxy-5-phenylpentanoate
CID 11745842
methyl 2-hydrazinyl-4-oxo-4-phenylbutanoate
CID 174431465
dimethyl (3R,4R)-3,4-diphenylhexanedioate
CID 10969442
4-bromo-3-hydroxy-1-phenylbutan-1-one
CID 13032297
methyl 3-methyl-4-oxo-4-phenylbutanoate
CID 10774657
(3R)-3-hydroxy-1-phenylbutan-1-one
CID 5324981
methyl (3S)-3-hydroxy-4-(4-phenylphenyl)butanoate
CID 57115964
methyl (3S)-3-hydroxy-5-oxo-6-(triphenyl-λ5-phosphanylidene)hexanoate
CID 129011469
trimethyl 4-oxo-4-phenylbutane-1,1,2-tricarboxylate
CID 122393835
3-hydroxy-1-phenyloctan-1-one
CID 11127809

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate?
The IUPAC name of methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate (CID 45113502) is methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate.
What is the SMILES notation for methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate?
The canonical SMILES for methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate is COC(=O)C[C@@H](O)CC(=O)c1ccccc1.
What is the InChIKey of methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate?
The InChIKey is DCRAGHJTGNLKJA-JTQLQIEISA-N. The full InChI is InChI=1S/C12H14O4/c1-16-12(15)8-10(13)7-11(14)9-5-3-2-4-6-9/h2-6,10,13H,7-8H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate?
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate has a molecular weight of 222.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 45113502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).