2,3-dibenzoyloxy-2-methoxybutanedioic acid

C19H16O9 — CID 90009144

IUPAC2,3-dibenzoyloxy-2-methoxybutanedioic acid
SMILESCOC(OC(=O)c1ccccc1)(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H16O9/c1-26-19(18(24)25,28-17(23)13-10-6-3-7-11-13)14(15(20)21)27-16(22)12-8-4-2-5-9-12/h2-11,14H,1H3,(H,20,21)(H,24,25)
InChIKeyIRFGAXDELNJBHG-UHFFFAOYSA-N
MW388.33 g/mol
LogP1.58
Rot. Bonds8

About 2,3-dibenzoyloxy-2-methoxybutanedioic acid

2,3-dibenzoyloxy-2-methoxybutanedioic acid (PubChem CID 90009144) has the molecular formula C19H16O9 and a molecular weight of 388.33 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-2-methoxybutanedioic acid.

Molecular Properties

Compound Name2,3-dibenzoyloxy-2-methoxybutanedioic acid
PubChem CID90009144
Molecular FormulaC19H16O9
Molecular Weight388.33 g/mol
Exact Mass388.08
IUPAC Name2,3-dibenzoyloxy-2-methoxybutanedioic acid
SMILESCOC(OC(=O)c1ccccc1)(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C19H16O9/c1-26-19(18(24)25,28-17(23)13-10-6-3-7-11-13)14(15(20)21)27-16(22)12-8-4-2-5-9-12/h2-11,14H,1H3,(H,20,21)(H,24,25)
InChIKeyIRFGAXDELNJBHG-UHFFFAOYSA-N
XLogP1.58
TPSA136.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.33
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

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CID 21302045
(3-benzoyloxy-5-ethyl-3-methylheptan-4-yl) benzoate
CID 142273525
[(2S)-1,1,1-trifluoro-3-oxo-3-phenylpropan-2-yl] benzoate
CID 101242686
CID 162139404
CID 162139404
1,1,1-trichloropropan-2-yl benzoate
CID 569862
[(2S)-1,1,1-trifluoro-3-oxopropan-2-yl] benzoate
CID 11064283
3-benzoyloxy-2,2-difluorobutanoic acid
CID 164747020
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
2,3-dibenzoyloxy-2-[4-(1,3-diamino-2-hydroxy-3-oxopropyl)phenyl]butanedioic acid
CID 69171201
2-benzoyloxy-2-chloroacetic acid
CID 173354746
(2R)-2-[2-[(1R)-1-carboxy-2,2-dimethylpropoxy]carbonylbenzoyl]oxy-3,3-dimethylbutanoic acid
CID 102177244
1,1-dimethoxypropan-2-yl benzoate
CID 163440467

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-2-methoxybutanedioic acid?
The IUPAC name of 2,3-dibenzoyloxy-2-methoxybutanedioic acid (CID 90009144) is 2,3-dibenzoyloxy-2-methoxybutanedioic acid.
What is the SMILES notation for 2,3-dibenzoyloxy-2-methoxybutanedioic acid?
The canonical SMILES for 2,3-dibenzoyloxy-2-methoxybutanedioic acid is COC(OC(=O)c1ccccc1)(C(=O)O)C(OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2,3-dibenzoyloxy-2-methoxybutanedioic acid?
The InChIKey is IRFGAXDELNJBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O9/c1-26-19(18(24)25,28-17(23)13-10-6-3-7-11-13)14(15(20)21)27-16(22)12-8-4-2-5-9-12/h2-11,14H,1H3,(H,20,21)(H,24,25).
What are the key properties of 2,3-dibenzoyloxy-2-methoxybutanedioic acid?
2,3-dibenzoyloxy-2-methoxybutanedioic acid has a molecular weight of 388.33 g/mol, XLogP of 1.58, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-2-methoxybutanedioic acid is sourced from PubChem (CID 90009144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).