2,2-bis[(E)-but-2-enyl]propanedioic acid

C11H16O4 — CID 21490489

IUPAC2,2-bis[(E)-but-2-enyl]propanedioic acid
SMILESC/C=C/CC(C/C=C/C)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-6H,7-8H2,1-2H3,(H,12,13)(H,14,15)/b5-3+,6-4+
InChIKeyOITXNDZCPFNVTK-GGWOSOGESA-N
MW212.25 g/mol
LogP2.07
Rot. Bonds6

About 2,2-bis[(E)-but-2-enyl]propanedioic acid

2,2-bis[(E)-but-2-enyl]propanedioic acid (PubChem CID 21490489) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2,2-bis[(E)-but-2-enyl]propanedioic acid.

Molecular Properties

Compound Name2,2-bis[(E)-but-2-enyl]propanedioic acid
PubChem CID21490489
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name2,2-bis[(E)-but-2-enyl]propanedioic acid
SMILESC/C=C/CC(C/C=C/C)(C(=O)O)C(=O)O
InChIInChI=1S/C11H16O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-6H,7-8H2,1-2H3,(H,12,13)(H,14,15)/b5-3+,6-4+
InChIKeyOITXNDZCPFNVTK-GGWOSOGESA-N
XLogP2.07
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3,3-bis(but-2-enyl)pentane-2,4-dione
CID 539027
(E)-2-ethoxycarbonyl-2-ethylhex-4-enoic acid
CID 103974452
2-ethyl-2-methylhex-4-enoic acid
CID 123449987
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
3,3-dimethylhept-5-enoic acid
CID 91004429
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
magnesium;2,2-diethylpropanedioic acid;hydride
CID 173359738
diethyl 2-[(Z)-but-2-enyl]-2-butylpropanedioate
CID 5356862
acetic acid;hexa-1,4-diene
CID 174398643
trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
sodium;hept-5-enoic acid;hydride
CID 174384913
diethyl 2-amino-2-[(E)-but-2-enyl]propanedioate
CID 62705264

Frequently Asked Questions

What is the IUPAC name of 2,2-bis[(E)-but-2-enyl]propanedioic acid?
The IUPAC name of 2,2-bis[(E)-but-2-enyl]propanedioic acid (CID 21490489) is 2,2-bis[(E)-but-2-enyl]propanedioic acid.
What is the SMILES notation for 2,2-bis[(E)-but-2-enyl]propanedioic acid?
The canonical SMILES for 2,2-bis[(E)-but-2-enyl]propanedioic acid is C/C=C/CC(C/C=C/C)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis[(E)-but-2-enyl]propanedioic acid?
The InChIKey is OITXNDZCPFNVTK-GGWOSOGESA-N. The full InChI is InChI=1S/C11H16O4/c1-3-5-7-11(9(12)13,10(14)15)8-6-4-2/h3-6H,7-8H2,1-2H3,(H,12,13)(H,14,15)/b5-3+,6-4+.
What are the key properties of 2,2-bis[(E)-but-2-enyl]propanedioic acid?
2,2-bis[(E)-but-2-enyl]propanedioic acid has a molecular weight of 212.25 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[(E)-but-2-enyl]propanedioic acid is sourced from PubChem (CID 21490489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).