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

C8H12O6 — CID 175222424

IUPAC(Z)-but-2-enedioic acid;2-methylpropanoic acid
SMILESCC(C)C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C4H8O2/c5-3(6)1-2-4(7)8;1-3(2)4(5)6/h1-2H,(H,5,6)(H,7,8);3H,1-2H3,(H,5,6)/b2-1-;
InChIKeyUBCVVNGFAFNOBZ-ODZAUARKSA-N
MW204.18 g/mol
LogP0.44
Rot. Bonds3

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

(Z)-but-2-enedioic acid;2-methylpropanoic acid (PubChem CID 175222424) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;2-methylpropanoic acid.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;2-methylpropanoic acid
PubChem CID175222424
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(Z)-but-2-enedioic acid;2-methylpropanoic acid
SMILESCC(C)C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C4H4O4.C4H8O2/c5-3(6)1-2-4(7)8;1-3(2)4(5)6/h1-2H,(H,5,6)(H,7,8);3H,1-2H3,(H,5,6)/b2-1-;
InChIKeyUBCVVNGFAFNOBZ-ODZAUARKSA-N
XLogP0.44
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);2-hydroxypropanoic acid
CID 172820992
(Z)-but-2-enedioic acid;2-hydroxypropanoic acid
CID 87151083
2-methylpropanoic acid
CID 173073412
azane;bis((E)-but-2-enedioic acid)
CID 87996706
alumane;2-methylpropanoic acid
CID 173068323
cerium;tris(2-methylpropanoic acid)
CID 153360547
2-methylpropanoic acid;ruthenium
CID 88674751
azane;2-methylpropanoic acid;hydrate
CID 161320294
azane;(Z)-but-2-enedioic acid;zirconium
CID 87185772
methanol;2-methylpropanoic acid
CID 159214919
CID 161404788
CID 161404788
lithium;hydride;bis(2-methylpropanoic acid)
CID 175577602

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;2-methylpropanoic acid?
The IUPAC name of (Z)-but-2-enedioic acid;2-methylpropanoic acid (CID 175222424) is (Z)-but-2-enedioic acid;2-methylpropanoic acid.
What is the SMILES notation for (Z)-but-2-enedioic acid;2-methylpropanoic acid?
The canonical SMILES for (Z)-but-2-enedioic acid;2-methylpropanoic acid is CC(C)C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;2-methylpropanoic acid?
The InChIKey is UBCVVNGFAFNOBZ-ODZAUARKSA-N. The full InChI is InChI=1S/C4H4O4.C4H8O2/c5-3(6)1-2-4(7)8;1-3(2)4(5)6/h1-2H,(H,5,6)(H,7,8);3H,1-2H3,(H,5,6)/b2-1-;.
What are the key properties of (Z)-but-2-enedioic acid;2-methylpropanoic acid?
(Z)-but-2-enedioic acid;2-methylpropanoic acid has a molecular weight of 204.18 g/mol, XLogP of 0.44, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;2-methylpropanoic acid is sourced from PubChem (CID 175222424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).