3-hydroxy-4-oxo-4-phenylmethoxybutanoate

C11H11O5- — CID 19803271

IUPAC3-hydroxy-4-oxo-4-phenylmethoxybutanoate
SMILESO=C([O-])CC(O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O5/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/p-1
InChIKeyIHBVXNKKIAKFQI-UHFFFAOYSA-M
MW223.20 g/mol
LogP-0.77
Rot. Bonds5

About 3-hydroxy-4-oxo-4-phenylmethoxybutanoate

3-hydroxy-4-oxo-4-phenylmethoxybutanoate (PubChem CID 19803271) has the molecular formula C11H11O5- and a molecular weight of 223.20 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-phenylmethoxybutanoate.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-phenylmethoxybutanoate
PubChem CID19803271
Molecular FormulaC11H11O5-
Molecular Weight223.20 g/mol
Exact Mass223.06
IUPAC Name3-hydroxy-4-oxo-4-phenylmethoxybutanoate
SMILESO=C([O-])CC(O)C(=O)OCc1ccccc1
InChIInChI=1S/C11H12O5/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/p-1
InChIKeyIHBVXNKKIAKFQI-UHFFFAOYSA-M
XLogP-0.77
TPSA86.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.20
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
(3S)-3-amino-4-oxo-4-phenylmethoxybutanoate
CID 51722874
benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
benzyl (2R)-2-hydroxy-4,5-dioxopentanoate
CID 163839906
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 2-amino-2-hydroxyacetate
CID 123342440
benzyl (2R)-2-hydroxy-3-(4-hydroxyphenyl)propanoate
CID 86346378
4-O-benzyl 1-O-ethyl (2S)-2-hydroxybutanedioate
CID 102323442
dibenzyl 3-hydroxypentanedioate
CID 23067924
(4R)-4-amino-5-oxo-5-phenylmethoxypentanoate
CID 53249735
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-phenylmethoxybutanoate?
The IUPAC name of 3-hydroxy-4-oxo-4-phenylmethoxybutanoate (CID 19803271) is 3-hydroxy-4-oxo-4-phenylmethoxybutanoate.
What is the SMILES notation for 3-hydroxy-4-oxo-4-phenylmethoxybutanoate?
The canonical SMILES for 3-hydroxy-4-oxo-4-phenylmethoxybutanoate is O=C([O-])CC(O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-hydroxy-4-oxo-4-phenylmethoxybutanoate?
The InChIKey is IHBVXNKKIAKFQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12O5/c12-9(6-10(13)14)11(15)16-7-8-4-2-1-3-5-8/h1-5,9,12H,6-7H2,(H,13,14)/p-1.
What are the key properties of 3-hydroxy-4-oxo-4-phenylmethoxybutanoate?
3-hydroxy-4-oxo-4-phenylmethoxybutanoate has a molecular weight of 223.20 g/mol, XLogP of -0.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-phenylmethoxybutanoate is sourced from PubChem (CID 19803271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).