benzyl (2R)-2-hydroxy-4,5-dioxopentanoate

C12H12O5 — CID 163839906

IUPACbenzyl (2R)-2-hydroxy-4,5-dioxopentanoate
SMILESO=CC(=O)C[C@@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H12O5/c13-7-10(14)6-11(15)12(16)17-8-9-4-2-1-3-5-9/h1-5,7,11,15H,6,8H2/t11-/m1/s1
InChIKeyOLBBCTGRYGQORO-LLVKDONJSA-N
MW236.22 g/mol
LogP0.25
Rot. Bonds6

About benzyl (2R)-2-hydroxy-4,5-dioxopentanoate

benzyl (2R)-2-hydroxy-4,5-dioxopentanoate (PubChem CID 163839906) has the molecular formula C12H12O5 and a molecular weight of 236.22 g/mol. Its IUPAC name is benzyl (2R)-2-hydroxy-4,5-dioxopentanoate.

Molecular Properties

Compound Namebenzyl (2R)-2-hydroxy-4,5-dioxopentanoate
PubChem CID163839906
Molecular FormulaC12H12O5
Molecular Weight236.22 g/mol
Exact Mass236.07
IUPAC Namebenzyl (2R)-2-hydroxy-4,5-dioxopentanoate
SMILESO=CC(=O)C[C@@H](O)C(=O)OCc1ccccc1
InChIInChI=1S/C12H12O5/c13-7-10(14)6-11(15)12(16)17-8-9-4-2-1-3-5-9/h1-5,7,11,15H,6,8H2/t11-/m1/s1
InChIKeyOLBBCTGRYGQORO-LLVKDONJSA-N
XLogP0.25
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.22
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
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
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
benzyl N-(2,3-dioxopropyl)carbamate
CID 105477006
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
2,3-dihydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 19925824

Frequently Asked Questions

What is the IUPAC name of benzyl (2R)-2-hydroxy-4,5-dioxopentanoate?
The IUPAC name of benzyl (2R)-2-hydroxy-4,5-dioxopentanoate (CID 163839906) is benzyl (2R)-2-hydroxy-4,5-dioxopentanoate.
What is the SMILES notation for benzyl (2R)-2-hydroxy-4,5-dioxopentanoate?
The canonical SMILES for benzyl (2R)-2-hydroxy-4,5-dioxopentanoate is O=CC(=O)C[C@@H](O)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2R)-2-hydroxy-4,5-dioxopentanoate?
The InChIKey is OLBBCTGRYGQORO-LLVKDONJSA-N. The full InChI is InChI=1S/C12H12O5/c13-7-10(14)6-11(15)12(16)17-8-9-4-2-1-3-5-9/h1-5,7,11,15H,6,8H2/t11-/m1/s1.
What are the key properties of benzyl (2R)-2-hydroxy-4,5-dioxopentanoate?
benzyl (2R)-2-hydroxy-4,5-dioxopentanoate has a molecular weight of 236.22 g/mol, XLogP of 0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R)-2-hydroxy-4,5-dioxopentanoate is sourced from PubChem (CID 163839906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).