2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid

C13H14O6 — CID 22986863

IUPAC2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
SMILESO=C(O)CC(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O6/c14-11(15)6-10(13(17)18)7-12(16)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,17,18)
InChIKeyNGRRWAFVHXJFLB-UHFFFAOYSA-N
MW266.25 g/mol
LogP1.30
Rot. Bonds7

About 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid

2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid (PubChem CID 22986863) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid.

Molecular Properties

Compound Name2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
PubChem CID22986863
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid
SMILESO=C(O)CC(CC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C13H14O6/c14-11(15)6-10(13(17)18)7-12(16)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,17,18)
InChIKeyNGRRWAFVHXJFLB-UHFFFAOYSA-N
XLogP1.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

dibenzyl 3-hydroxypentanedioate
CID 23067924
dibenzyl (2R)-2-(sulfanylmethyl)butanedioate
CID 159245060
benzyl 3-acetyl-5-oxohexanoate
CID 90944680
3-hydroxy-4-oxo-4-phenylmethoxybutanoic acid
CID 14585849
4-oxo-4-phenylmethoxy-3-phenylmethoxycarbonylbutanoic acid
CID 23598271
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
5-oxo-5-phenylmethoxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 131859948
(3R)-3-(methoxymethyl)-4-oxo-4-phenylmethoxybutanoic acid
CID 175165808
(2R)-2-[(4-hydroxy-2,6-dimethylphenyl)methyl]-4-oxo-4-phenylmethoxybutanoic acid
CID 157244660
benzyl 3,4-dimethylhexanoate
CID 123356915
benzyl 3-hydroxybutanoate
CID 562226
benzyl 4-amino-3-methylpentanoate
CID 174893438

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
The IUPAC name of 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid (CID 22986863) is 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid.
What is the SMILES notation for 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
The canonical SMILES for 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid is O=C(O)CC(CC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
The InChIKey is NGRRWAFVHXJFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O6/c14-11(15)6-10(13(17)18)7-12(16)19-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,14,15)(H,17,18).
What are the key properties of 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid?
2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid has a molecular weight of 266.25 g/mol, XLogP of 1.30, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-2-phenylmethoxyethyl)butanedioic acid is sourced from PubChem (CID 22986863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).