tris(but-2-enedioic acid);ethane-1,2-diol

C14H18O14 — CID 158068742

IUPACtris(but-2-enedioic acid);ethane-1,2-diol
SMILESO=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.OCCO
InChIInChI=1S/3C4H4O4.C2H6O2/c3*5-3(6)1-2-4(7)8;3-1-2-4/h3*1-2H,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyFLOFGABOWQIVBQ-UHFFFAOYSA-N
MW410.28 g/mol
LogP-1.89
Rot. Bonds7

About tris(but-2-enedioic acid);ethane-1,2-diol

tris(but-2-enedioic acid);ethane-1,2-diol (PubChem CID 158068742) has the molecular formula C14H18O14 and a molecular weight of 410.28 g/mol. Its IUPAC name is tris(but-2-enedioic acid);ethane-1,2-diol.

Molecular Properties

Compound Nametris(but-2-enedioic acid);ethane-1,2-diol
PubChem CID158068742
Molecular FormulaC14H18O14
Molecular Weight410.28 g/mol
Exact Mass410.07
IUPAC Nametris(but-2-enedioic acid);ethane-1,2-diol
SMILESO=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.OCCO
InChIInChI=1S/3C4H4O4.C2H6O2/c3*5-3(6)1-2-4(7)8;3-1-2-4/h3*1-2H,(H,5,6)(H,7,8);3-4H,1-2H2
InChIKeyFLOFGABOWQIVBQ-UHFFFAOYSA-N
XLogP-1.89
TPSA264.26 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.28
LogP ≤ 5-1.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
CID 175057251
(E)-but-2-enedioic acid;decane-1,10-diol
CID 175360158
(E)-but-2-enedioic acid;iron
CID 5478817
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(Z)-but-2-enedioic acid;manganese
CID 87121555
CID 87073039
CID 87073039
(Z)-but-2-enedioic acid;nickel
CID 24883656
tris(but-2-enedioic acid);hydrate
CID 173409563
(Z)-but-2-enedioic acid;hydrate
CID 86620054
CID 76552400
CID 76552400
(Z)-but-2-enedioic acid;gold
CID 174837134
but-2-enedioic acid;dihydrate
CID 76541248

Frequently Asked Questions

What is the IUPAC name of tris(but-2-enedioic acid);ethane-1,2-diol?
The IUPAC name of tris(but-2-enedioic acid);ethane-1,2-diol (CID 158068742) is tris(but-2-enedioic acid);ethane-1,2-diol.
What is the SMILES notation for tris(but-2-enedioic acid);ethane-1,2-diol?
The canonical SMILES for tris(but-2-enedioic acid);ethane-1,2-diol is O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.O=C(O)C=CC(=O)O.OCCO.
What is the InChIKey of tris(but-2-enedioic acid);ethane-1,2-diol?
The InChIKey is FLOFGABOWQIVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/3C4H4O4.C2H6O2/c3*5-3(6)1-2-4(7)8;3-1-2-4/h3*1-2H,(H,5,6)(H,7,8);3-4H,1-2H2.
What are the key properties of tris(but-2-enedioic acid);ethane-1,2-diol?
tris(but-2-enedioic acid);ethane-1,2-diol has a molecular weight of 410.28 g/mol, XLogP of -1.89, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tris(but-2-enedioic acid);ethane-1,2-diol is sourced from PubChem (CID 158068742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).