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

C13H20O4 — CID 91705660

IUPACbis[(E)-but-2-enyl] pentanedioate
SMILESC/C=C/COC(=O)CCCC(=O)OC/C=C/C
InChIInChI=1S/C13H20O4/c1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2/h3-6H,7-11H2,1-2H3/b5-3+,6-4+
InChIKeyHOZJSHZQUOQVPQ-GGWOSOGESA-N
MW240.30 g/mol
LogP2.40
Rot. Bonds8

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

bis[(E)-but-2-enyl] pentanedioate (PubChem CID 91705660) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is bis[(E)-but-2-enyl] pentanedioate.

Molecular Properties

Compound Namebis[(E)-but-2-enyl] pentanedioate
PubChem CID91705660
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namebis[(E)-but-2-enyl] pentanedioate
SMILESC/C=C/COC(=O)CCCC(=O)OC/C=C/C
InChIInChI=1S/C13H20O4/c1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2/h3-6H,7-11H2,1-2H3/b5-3+,6-4+
InChIKeyHOZJSHZQUOQVPQ-GGWOSOGESA-N
XLogP2.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 52.40
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] pentanedioate?
The IUPAC name of bis[(E)-but-2-enyl] pentanedioate (CID 91705660) is bis[(E)-but-2-enyl] pentanedioate.
What is the SMILES notation for bis[(E)-but-2-enyl] pentanedioate?
The canonical SMILES for bis[(E)-but-2-enyl] pentanedioate is C/C=C/COC(=O)CCCC(=O)OC/C=C/C.
What is the InChIKey of bis[(E)-but-2-enyl] pentanedioate?
The InChIKey is HOZJSHZQUOQVPQ-GGWOSOGESA-N. The full InChI is InChI=1S/C13H20O4/c1-3-5-10-16-12(14)8-7-9-13(15)17-11-6-4-2/h3-6H,7-11H2,1-2H3/b5-3+,6-4+.
What are the key properties of bis[(E)-but-2-enyl] pentanedioate?
bis[(E)-but-2-enyl] pentanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.40, 8 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] pentanedioate is sourced from PubChem (CID 91705660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).