tris(but-2-enedioic acid);hydrate

C12H14O13 — CID 173409563

IUPACtris(but-2-enedioic acid);hydrate
SMILESO.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/3C4H4O4.H2O/c3*5-3(6)1-2-4(7)8;/h3*1-2H,(H,5,6)(H,7,8);1H2
InChIKeyFOSAIJXUHFMDDK-UHFFFAOYSA-N
MW366.23 g/mol
LogP-1.69
Rot. Bonds6

About tris(but-2-enedioic acid);hydrate

tris(but-2-enedioic acid);hydrate (PubChem CID 173409563) has the molecular formula C12H14O13 and a molecular weight of 366.23 g/mol. Its IUPAC name is tris(but-2-enedioic acid);hydrate.

Molecular Properties

Compound Nametris(but-2-enedioic acid);hydrate
PubChem CID173409563
Molecular FormulaC12H14O13
Molecular Weight366.23 g/mol
Exact Mass366.04
IUPAC Nametris(but-2-enedioic acid);hydrate
SMILESO.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O
InChIInChI=1S/3C4H4O4.H2O/c3*5-3(6)1-2-4(7)8;/h3*1-2H,(H,5,6)(H,7,8);1H2
InChIKeyFOSAIJXUHFMDDK-UHFFFAOYSA-N
XLogP-1.69
TPSA255.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.23
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;hydrate
CID 86620054
but-2-enedioic acid;dihydrate
CID 76541248
azane;bis((E)-but-2-enedioic acid)
CID 87996706
(Z)-but-2-enedioic acid;gold
CID 174837134
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;neodymium
CID 87072249
(Z)-but-2-enedioic acid;silver
CID 11002022

Frequently Asked Questions

What is the IUPAC name of tris(but-2-enedioic acid);hydrate?
The IUPAC name of tris(but-2-enedioic acid);hydrate (CID 173409563) is tris(but-2-enedioic acid);hydrate.
What is the SMILES notation for tris(but-2-enedioic acid);hydrate?
The canonical SMILES for tris(but-2-enedioic acid);hydrate is O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.
What is the InChIKey of tris(but-2-enedioic acid);hydrate?
The InChIKey is FOSAIJXUHFMDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H4O4.H2O/c3*5-3(6)1-2-4(7)8;/h3*1-2H,(H,5,6)(H,7,8);1H2.
What are the key properties of tris(but-2-enedioic acid);hydrate?
tris(but-2-enedioic acid);hydrate has a molecular weight of 366.23 g/mol, XLogP of -1.69, 6 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-2-enedioic acid);hydrate is sourced from PubChem (CID 173409563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).