2,2-bis(but-2-enyl)propanedioic acid

C11H16O4 — CID 54152610

IUPAC2,2-bis(but-2-enyl)propanedioic acid
SMILESCC=CCC(CC=CC)(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)
InChIKeyOITXNDZCPFNVTK-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.07
Rot. Bonds6

About 2,2-bis(but-2-enyl)propanedioic acid

2,2-bis(but-2-enyl)propanedioic acid (PubChem CID 54152610) has the molecular formula C11H16O4 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2,2-bis(but-2-enyl)propanedioic acid.

Molecular Properties

Compound Name2,2-bis(but-2-enyl)propanedioic acid
PubChem CID54152610
Molecular FormulaC11H16O4
Molecular Weight212.25 g/mol
Exact Mass212.10
IUPAC Name2,2-bis(but-2-enyl)propanedioic acid
SMILESCC=CCC(CC=CC)(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)
InChIKeyOITXNDZCPFNVTK-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(but-2-enyl)propanedioic acid?
The IUPAC name of 2,2-bis(but-2-enyl)propanedioic acid (CID 54152610) is 2,2-bis(but-2-enyl)propanedioic acid.
What is the SMILES notation for 2,2-bis(but-2-enyl)propanedioic acid?
The canonical SMILES for 2,2-bis(but-2-enyl)propanedioic acid is CC=CCC(CC=CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2,2-bis(but-2-enyl)propanedioic acid?
The InChIKey is OITXNDZCPFNVTK-UHFFFAOYSA-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).
What are the key properties of 2,2-bis(but-2-enyl)propanedioic acid?
2,2-bis(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(but-2-enyl)propanedioic acid is sourced from PubChem (CID 54152610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).