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

C18H22O18 — CID 175057251

IUPACtetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCO
InChIInChI=1S/4C4H4O4.C2H6O2/c4*5-3(6)1-2-4(7)8;3-1-2-4/h4*1-2H,(H,5,6)(H,7,8);3-4H,1-2H2/b4*2-1-;
InChIKeyXTWTYJPIJHAURR-ZVXPXTILSA-N
MW526.36 g/mol
LogP-2.18
Rot. Bonds9

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

tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol (PubChem CID 175057251) has the molecular formula C18H22O18 and a molecular weight of 526.36 g/mol. Its IUPAC name is tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol.

Molecular Properties

Compound Nametetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
PubChem CID175057251
Molecular FormulaC18H22O18
Molecular Weight526.36 g/mol
Exact Mass526.08
IUPAC Nametetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCO
InChIInChI=1S/4C4H4O4.C2H6O2/c4*5-3(6)1-2-4(7)8;3-1-2-4/h4*1-2H,(H,5,6)(H,7,8);3-4H,1-2H2/b4*2-1-;
InChIKeyXTWTYJPIJHAURR-ZVXPXTILSA-N
XLogP-2.18
TPSA338.86 Ų
H-Bond Donors10
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.36
LogP ≤ 5-2.18
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

tris(but-2-enedioic acid);ethane-1,2-diol
CID 158068742
(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 tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol?
The IUPAC name of tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol (CID 175057251) is tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol.
What is the SMILES notation for tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol?
The canonical SMILES for tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.OCCO.
What is the InChIKey of tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol?
The InChIKey is XTWTYJPIJHAURR-ZVXPXTILSA-N. The full InChI is InChI=1S/4C4H4O4.C2H6O2/c4*5-3(6)1-2-4(7)8;3-1-2-4/h4*1-2H,(H,5,6)(H,7,8);3-4H,1-2H2/b4*2-1-;.
What are the key properties of tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol?
tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol has a molecular weight of 526.36 g/mol, XLogP of -2.18, 9 rotatable bonds, 10 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis((Z)-but-2-enedioic acid);ethane-1,2-diol is sourced from PubChem (CID 175057251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).