2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid

C12H14O8 — CID 163758502

IUPAC2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
SMILESCC=CC(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)C=CC
InChIInChI=1S/C12H14O8/c1-3-5-7(13)11(19,9(15)16)12(20,10(17)18)8(14)6-4-2/h3-6,19-20H,1-2H3,(H,15,16)(H,17,18)
InChIKeyLWDDZKKJZVRUKD-UHFFFAOYSA-N
MW286.24 g/mol
LogP-1.09
Rot. Bonds7

About 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid

2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid (PubChem CID 163758502) has the molecular formula C12H14O8 and a molecular weight of 286.24 g/mol. Its IUPAC name is 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid.

Molecular Properties

Compound Name2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
PubChem CID163758502
Molecular FormulaC12H14O8
Molecular Weight286.24 g/mol
Exact Mass286.07
IUPAC Name2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
SMILESCC=CC(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)C=CC
InChIInChI=1S/C12H14O8/c1-3-5-7(13)11(19,9(15)16)12(20,10(17)18)8(14)6-4-2/h3-6,19-20H,1-2H3,(H,15,16)(H,17,18)
InChIKeyLWDDZKKJZVRUKD-UHFFFAOYSA-N
XLogP-1.09
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 5-1.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (1S)-1-hydroxy-2-oxocyclohex-3-ene-1-carboxylate
CID 130636775
(2R,3R)-2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 154210618
2-Hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
CID 160571705
Trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate
CID 160728669
1-Hydroxy-6,6-dimethyl-2-oxocyclohex-3-ene-1-carboxylic acid
CID 172796847
(1R)-1-hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 10844626
1-Hydroxy-5-oxocyclohex-3-ene-1-carboxylic acid
CID 85287629

Frequently Asked Questions

What is the IUPAC name of 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid?
The IUPAC name of 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid (CID 163758502) is 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid.
What is the SMILES notation for 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid?
The canonical SMILES for 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid is CC=CC(=O)C(O)(C(=O)O)C(O)(C(=O)O)C(=O)C=CC.
What is the InChIKey of 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid?
The InChIKey is LWDDZKKJZVRUKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O8/c1-3-5-7(13)11(19,9(15)16)12(20,10(17)18)8(14)6-4-2/h3-6,19-20H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid?
2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid has a molecular weight of 286.24 g/mol, XLogP of -1.09, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid is sourced from PubChem (CID 163758502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).