(Z)-but-2-enedioic acid;propanedioic acid

C7H8O8 — CID 87190676

IUPAC(Z)-but-2-enedioic acid;propanedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C4H4O4.C3H4O4/c5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-2H,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)/b2-1-;
InChIKeyPXDSNHKJOOEUKD-ODZAUARKSA-N
MW220.13 g/mol
LogP-0.74
Rot. Bonds4

About (Z)-but-2-enedioic acid;propanedioic acid

(Z)-but-2-enedioic acid;propanedioic acid (PubChem CID 87190676) has the molecular formula C7H8O8 and a molecular weight of 220.13 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;propanedioic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;propanedioic acid
PubChem CID87190676
Molecular FormulaC7H8O8
Molecular Weight220.13 g/mol
Exact Mass220.02
IUPAC Name(Z)-but-2-enedioic acid;propanedioic acid
SMILESO=C(O)/C=C\C(=O)O.O=C(O)CC(=O)O
InChIInChI=1S/C4H4O4.C3H4O4/c5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-2H,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)/b2-1-;
InChIKeyPXDSNHKJOOEUKD-ODZAUARKSA-N
XLogP-0.74
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.13
LogP ≤ 5-0.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

butanedioic acid;(Z)-but-2-enedioic acid;2-hydroxypropanoic acid;propanedioic acid
CID 173365167
propanedioic acid;tungsten
CID 22081019
(Z)-but-2-enedioic acid;copper(1+)
CID 139263227
(E)-but-2-enedioic acid;iron
CID 5478817
CID 87073401
CID 87073401
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;propanedioic acid?
The IUPAC name of (Z)-but-2-enedioic acid;propanedioic acid (CID 87190676) is (Z)-but-2-enedioic acid;propanedioic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;propanedioic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;propanedioic acid is O=C(O)/C=C\C(=O)O.O=C(O)CC(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;propanedioic acid?
The InChIKey is PXDSNHKJOOEUKD-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.C3H4O4/c5-3(6)1-2-4(7)8;4-2(5)1-3(6)7/h1-2H,(H,5,6)(H,7,8);1H2,(H,4,5)(H,6,7)/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;propanedioic acid?
(Z)-but-2-enedioic acid;propanedioic acid has a molecular weight of 220.13 g/mol, XLogP of -0.74, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;propanedioic acid is sourced from PubChem (CID 87190676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).