3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid

C11H12O5 — CID 14585849

IUPAC3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
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)
InChIKeyIHBVXNKKIAKFQI-UHFFFAOYSA-N
MW224.21 g/mol
LogP0.57
Rot. Bonds5

About 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid

3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid (PubChem CID 14585849) has the molecular formula C11H12O5 and a molecular weight of 224.21 g/mol. Its IUPAC name is 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid.

Molecular Properties

Compound Name3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
PubChem CID14585849
Molecular FormulaC11H12O5
Molecular Weight224.21 g/mol
Exact Mass224.07
IUPAC Name3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
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)
InChIKeyIHBVXNKKIAKFQI-UHFFFAOYSA-N
XLogP0.57
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.21
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-4-amino-2-hydroxy-4-oxobutanoate
CID 10922133
benzyl (2R)-4-amino-2-hydroxy-4-oxobutanoate
CID 11770072
3-hydroxy-4-oxo-4-phenylmethoxybutanoate
CID 19803271
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
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
(3S,4S)-3-ethoxycarbonyl-4-phenylmethoxycarbonylhexanedioic acid
CID 130401923
dibenzyl 3-hydroxypentanedioate
CID 23067924
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The IUPAC name of 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid (CID 14585849) is 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid.
What is the SMILES notation for 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The canonical SMILES for 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid is O=C(O)CC(O)C(=O)OCc1ccccc1.
What is the InChIKey of 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
The InChIKey is IHBVXNKKIAKFQI-UHFFFAOYSA-N. 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).
What are the key properties of 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid?
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid has a molecular weight of 224.21 g/mol, XLogP of 0.57, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid is sourced from PubChem (CID 14585849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).