(E)-but-2-enoic acid;2-methylpropanedioic acid

C8H12O6 — CID 174943861

IUPAC(E)-but-2-enoic acid;2-methylpropanedioic acid
SMILESC/C=C/C(=O)O.CC(C(=O)O)C(=O)O
InChIInChI=1S/C4H6O4.C4H6O2/c1-2(3(5)6)4(7)8;1-2-3-4(5)6/h2H,1H3,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyVOOYKTLASMXDPK-ZPYUXNTASA-N
MW204.18 g/mol
LogP0.44
Rot. Bonds3

About (E)-but-2-enoic acid;2-methylpropanedioic acid

(E)-but-2-enoic acid;2-methylpropanedioic acid (PubChem CID 174943861) has the molecular formula C8H12O6 and a molecular weight of 204.18 g/mol. Its IUPAC name is (E)-but-2-enoic acid;2-methylpropanedioic acid.

Molecular Properties

Compound Name(E)-but-2-enoic acid;2-methylpropanedioic acid
PubChem CID174943861
Molecular FormulaC8H12O6
Molecular Weight204.18 g/mol
Exact Mass204.06
IUPAC Name(E)-but-2-enoic acid;2-methylpropanedioic acid
SMILESC/C=C/C(=O)O.CC(C(=O)O)C(=O)O
InChIInChI=1S/C4H6O4.C4H6O2/c1-2(3(5)6)4(7)8;1-2-3-4(5)6/h2H,1H3,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)/b;3-2+
InChIKeyVOOYKTLASMXDPK-ZPYUXNTASA-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': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enoic acid;2-methylpropanedioic acid?
The IUPAC name of (E)-but-2-enoic acid;2-methylpropanedioic acid (CID 174943861) is (E)-but-2-enoic acid;2-methylpropanedioic acid.
What is the SMILES notation for (E)-but-2-enoic acid;2-methylpropanedioic acid?
The canonical SMILES for (E)-but-2-enoic acid;2-methylpropanedioic acid is C/C=C/C(=O)O.CC(C(=O)O)C(=O)O.
What is the InChIKey of (E)-but-2-enoic acid;2-methylpropanedioic acid?
The InChIKey is VOOYKTLASMXDPK-ZPYUXNTASA-N. The full InChI is InChI=1S/C4H6O4.C4H6O2/c1-2(3(5)6)4(7)8;1-2-3-4(5)6/h2H,1H3,(H,5,6)(H,7,8);2-3H,1H3,(H,5,6)/b;3-2+.
What are the key properties of (E)-but-2-enoic acid;2-methylpropanedioic acid?
(E)-but-2-enoic acid;2-methylpropanedioic 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 (E)-but-2-enoic acid;2-methylpropanedioic acid is sourced from PubChem (CID 174943861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).