butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid

C14H14O8 — CID 67825898

IUPACbutanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid
SMILESCCCC(=O)O.O=C(O)C(=O)c1ccccc1C(=O)C(=O)O
InChIInChI=1S/C10H6O6.C4H8O2/c11-7(9(13)14)5-3-1-2-4-6(5)8(12)10(15)16;1-2-3-4(5)6/h1-4H,(H,13,14)(H,15,16);2-3H2,1H3,(H,5,6)
InChIKeyMEYQUWZQYREVQV-UHFFFAOYSA-N
MW310.26 g/mol
LogP1.09
Rot. Bonds6

About butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid

butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid (PubChem CID 67825898) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid.

Molecular Properties

Compound Namebutanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid
PubChem CID67825898
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Namebutanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid
SMILESCCCC(=O)O.O=C(O)C(=O)c1ccccc1C(=O)C(=O)O
InChIInChI=1S/C10H6O6.C4H8O2/c11-7(9(13)14)5-3-1-2-4-6(5)8(12)10(15)16;1-2-3-4(5)6/h1-4H,(H,13,14)(H,15,16);2-3H2,1H3,(H,5,6)
InChIKeyMEYQUWZQYREVQV-UHFFFAOYSA-N
XLogP1.09
TPSA146.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 51.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-oxalophenyl)-2-oxoacetic acid
CID 22610354
butanoic acid;2-hydroxy-1-phenylethanone
CID 175969128
CID 173460616
CID 173460616
2-(2-ethylphenyl)-2-oxoacetic acid;hydrate
CID 174608087
benzonitrile;butanoic acid
CID 67781984
sodium;butanoic acid;hydride;hydrochloride
CID 174274884
calcium;butanoic acid;hydride;titanium
CID 173386506
sodium;butanedioic acid;hydride;phthalic acid
CID 174701100
butanoic acid;praseodymium
CID 88777452
butanoic acid;copper
CID 57425269
CID 87408506
CID 87408506
butanoic acid;heptahydrofluoride
CID 172757824

Frequently Asked Questions

What is the IUPAC name of butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid?
The IUPAC name of butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid (CID 67825898) is butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid.
What is the SMILES notation for butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid?
The canonical SMILES for butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid is CCCC(=O)O.O=C(O)C(=O)c1ccccc1C(=O)C(=O)O.
What is the InChIKey of butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid?
The InChIKey is MEYQUWZQYREVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6O6.C4H8O2/c11-7(9(13)14)5-3-1-2-4-6(5)8(12)10(15)16;1-2-3-4(5)6/h1-4H,(H,13,14)(H,15,16);2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid?
butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid has a molecular weight of 310.26 g/mol, XLogP of 1.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;2-(2-oxalophenyl)-2-oxoacetic acid is sourced from PubChem (CID 67825898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).