benzaldehyde;2,3-dihydroxybutanedioic acid

C11H12O7 — CID 159567937

IUPACbenzaldehyde;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C4H6O6/c8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-6H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyMHLAWNDFYPKGKY-UHFFFAOYSA-N
MW256.21 g/mol
LogP-0.62
Rot. Bonds4

About benzaldehyde;2,3-dihydroxybutanedioic acid

benzaldehyde;2,3-dihydroxybutanedioic acid (PubChem CID 159567937) has the molecular formula C11H12O7 and a molecular weight of 256.21 g/mol. Its IUPAC name is benzaldehyde;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Namebenzaldehyde;2,3-dihydroxybutanedioic acid
PubChem CID159567937
Molecular FormulaC11H12O7
Molecular Weight256.21 g/mol
Exact Mass256.06
IUPAC Namebenzaldehyde;2,3-dihydroxybutanedioic acid
SMILESO=C(O)C(O)C(O)C(=O)O.O=Cc1ccccc1
InChIInChI=1S/C7H6O.C4H6O6/c8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-6H;1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyMHLAWNDFYPKGKY-UHFFFAOYSA-N
XLogP-0.62
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 5-0.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 70563433
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Frequently Asked Questions

What is the IUPAC name of benzaldehyde;2,3-dihydroxybutanedioic acid?
The IUPAC name of benzaldehyde;2,3-dihydroxybutanedioic acid (CID 159567937) is benzaldehyde;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for benzaldehyde;2,3-dihydroxybutanedioic acid?
The canonical SMILES for benzaldehyde;2,3-dihydroxybutanedioic acid is O=C(O)C(O)C(O)C(=O)O.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;2,3-dihydroxybutanedioic acid?
The InChIKey is MHLAWNDFYPKGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O.C4H6O6/c8-6-7-4-2-1-3-5-7;5-1(3(7)8)2(6)4(9)10/h1-6H;1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of benzaldehyde;2,3-dihydroxybutanedioic acid?
benzaldehyde;2,3-dihydroxybutanedioic acid has a molecular weight of 256.21 g/mol, XLogP of -0.62, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 159567937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).