(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid

C11H16O9S — CID 87673476

IUPAC(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid
SMILESC/C=C/C(=O)O.C=C(CC(=O)O)C(=O)O.C=CS(=O)(=O)O
InChIInChI=1S/C5H6O4.C4H6O2.C2H4O3S/c1-3(5(8)9)2-4(6)7;1-2-3-4(5)6;1-2-6(3,4)5/h1-2H2,(H,6,7)(H,8,9);2-3H,1H3,(H,5,6);2H,1H2,(H,3,4,5)/b;3-2+;
InChIKeyBKPYZWPZYIWLSA-VQSZBRBVSA-N
MW324.31 g/mol
LogP0.77
Rot. Bonds5

About (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid

(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid (PubChem CID 87673476) has the molecular formula C11H16O9S and a molecular weight of 324.31 g/mol. Its IUPAC name is (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid.

Molecular Properties

Compound Name(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid
PubChem CID87673476
Molecular FormulaC11H16O9S
Molecular Weight324.31 g/mol
Exact Mass324.05
IUPAC Name(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid
SMILESC/C=C/C(=O)O.C=C(CC(=O)O)C(=O)O.C=CS(=O)(=O)O
InChIInChI=1S/C5H6O4.C4H6O2.C2H4O3S/c1-3(5(8)9)2-4(6)7;1-2-3-4(5)6;1-2-6(3,4)5/h1-2H2,(H,6,7)(H,8,9);2-3H,1H3,(H,5,6);2H,1H2,(H,3,4,5)/b;3-2+;
InChIKeyBKPYZWPZYIWLSA-VQSZBRBVSA-N
XLogP0.77
TPSA166.27 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methylidenebutanedioic acid;sulfamic acid
CID 161051365
(Z)-4-methoxy-4-oxobut-2-enoic acid;2-methylidenebutanedioic acid
CID 174862788
2-methylbuta-1,3-diene;2-methylidenebutanedioic acid
CID 162113299
2-methylidenebutanedioic acid;zirconium
CID 158245785
methane;2-methylidenebutanedioic acid
CID 158038738
(Z)-but-2-enoic acid;2-methylprop-2-enoic acid
CID 87787293
but-2-enoic acid;2-methylidenebut-3-enoic acid
CID 174401029
ethenoxyethene;2-methylidenebutanedioic acid
CID 159680731
(E)-but-2-enoic acid
CID 637090
(Z)-but-2-enedioic acid;ethenesulfonic acid;3-methylbut-3-en-2-one;prop-2-enoic acid
CID 162245902
2-methylidenebutanedioic acid;trimethylazanium;chloride
CID 157060052
ethene;ethenoxyethene;2-methylidenebutanedioic acid
CID 173139326

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid?
The IUPAC name of (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid (CID 87673476) is (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid.
What is the SMILES notation for (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid?
The canonical SMILES for (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid is C/C=C/C(=O)O.C=C(CC(=O)O)C(=O)O.C=CS(=O)(=O)O.
What is the InChIKey of (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid?
The InChIKey is BKPYZWPZYIWLSA-VQSZBRBVSA-N. The full InChI is InChI=1S/C5H6O4.C4H6O2.C2H4O3S/c1-3(5(8)9)2-4(6)7;1-2-3-4(5)6;1-2-6(3,4)5/h1-2H2,(H,6,7)(H,8,9);2-3H,1H3,(H,5,6);2H,1H2,(H,3,4,5)/b;3-2+;.
What are the key properties of (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid?
(E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid has a molecular weight of 324.31 g/mol, XLogP of 0.77, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enoic acid;ethenesulfonic acid;2-methylidenebutanedioic acid is sourced from PubChem (CID 87673476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).