2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid

C24H24O14 — CID 157437013

IUPAC2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid
SMILESCc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H18O8.C4H6O6/c1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2;5-1(3(7)8)2(6)4(9)10/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBRFNOSNNMVCMTQ-UHFFFAOYSA-N
MW536.44 g/mol
LogP-1.12
Rot. Bonds10

About 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid (PubChem CID 157437013) has the molecular formula C24H24O14 and a molecular weight of 536.44 g/mol. Its IUPAC name is 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid
PubChem CID157437013
Molecular FormulaC24H24O14
Molecular Weight536.44 g/mol
Exact Mass536.12
IUPAC Name2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid
SMILESCc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C20H18O8.C4H6O6/c1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2;5-1(3(7)8)2(6)4(9)10/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyBRFNOSNNMVCMTQ-UHFFFAOYSA-N
XLogP-1.12
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.44
LogP ≤ 5-1.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;(2R,3R)-2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 175767043
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioyl dibromide
CID 23513441
(2S)-2-amino-N-benzyl-N-methyl-2-phenylacetamide;2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid
CID 68954864
(2S,3R)-2-ethyl-2,3,4-trihydroxy-1,5-bis(2-methylphenyl)pentane-1,5-dione
CID 154705250
iron;2-methylbenzoic acid
CID 174483135
bis(2-methylbenzoic acid);hydrate
CID 69398343
1,1'-biphenyl;2,3-dihydroxybutanedioic acid
CID 70563433
2,2-dimethoxy-1-(2-methylphenyl)propan-1-one
CID 175032812
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234
2-hydroxy-2-methyl-4-(2-methylphenyl)-4-oxobutanoic acid
CID 131852163
(2S,3R)-3-amino-2-hydroxy-3-(2-methylphenyl)propanoic acid
CID 124510338
[2-(2-methylbenzoyl)phenyl]-(2-methylphenyl)methanone
CID 15597717

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid?
The IUPAC name of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid (CID 157437013) is 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid is Cc1ccccc1C(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)c1ccccc1C.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid?
The InChIKey is BRFNOSNNMVCMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O8.C4H6O6/c1-11-7-3-5-9-13(11)15(21)19(27,17(23)24)20(28,18(25)26)16(22)14-10-6-4-8-12(14)2;5-1(3(7)8)2(6)4(9)10/h3-10,27-28H,1-2H3,(H,23,24)(H,25,26);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid?
2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid has a molecular weight of 536.44 g/mol, XLogP of -1.12, 10 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-2,3-bis(2-methylbenzoyl)butanedioic acid;2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 157437013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).