bis[(E)-but-2-enyl] butanedioate

C12H18O4 — CID 87108952

IUPACbis[(E)-but-2-enyl] butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OC/C=C/C
InChIInChI=1S/C12H18O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyPUASBHVEXSYHGK-GGWOSOGESA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds7

About bis[(E)-but-2-enyl] butanedioate

bis[(E)-but-2-enyl] butanedioate (PubChem CID 87108952) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is bis[(E)-but-2-enyl] butanedioate.

Molecular Properties

Compound Namebis[(E)-but-2-enyl] butanedioate
PubChem CID87108952
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebis[(E)-but-2-enyl] butanedioate
SMILESC/C=C/COC(=O)CCC(=O)OC/C=C/C
InChIInChI=1S/C12H18O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+
InChIKeyPUASBHVEXSYHGK-GGWOSOGESA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(E)-but-2-enyl] butanedioate?
The IUPAC name of bis[(E)-but-2-enyl] butanedioate (CID 87108952) is bis[(E)-but-2-enyl] butanedioate.
What is the SMILES notation for bis[(E)-but-2-enyl] butanedioate?
The canonical SMILES for bis[(E)-but-2-enyl] butanedioate is C/C=C/COC(=O)CCC(=O)OC/C=C/C.
What is the InChIKey of bis[(E)-but-2-enyl] butanedioate?
The InChIKey is PUASBHVEXSYHGK-GGWOSOGESA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-6H,7-10H2,1-2H3/b5-3+,6-4+.
What are the key properties of bis[(E)-but-2-enyl] butanedioate?
bis[(E)-but-2-enyl] butanedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(E)-but-2-enyl] butanedioate is sourced from PubChem (CID 87108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).