bis(but-3-enyl) butanedioate

C12H18O4 — CID 91692453

IUPACbis(but-3-enyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCCC=C
InChIInChI=1S/C12H18O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-4H,1-2,5-10H2
InChIKeyNJSWADUSSGQREI-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.01
Rot. Bonds9

About bis(but-3-enyl) butanedioate

bis(but-3-enyl) butanedioate (PubChem CID 91692453) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is bis(but-3-enyl) butanedioate.

Molecular Properties

Compound Namebis(but-3-enyl) butanedioate
PubChem CID91692453
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Namebis(but-3-enyl) butanedioate
SMILESC=CCCOC(=O)CCC(=O)OCCC=C
InChIInChI=1S/C12H18O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-4H,1-2,5-10H2
InChIKeyNJSWADUSSGQREI-UHFFFAOYSA-N
XLogP2.01
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(but-3-enyl) butanedioate?
The IUPAC name of bis(but-3-enyl) butanedioate (CID 91692453) is bis(but-3-enyl) butanedioate.
What is the SMILES notation for bis(but-3-enyl) butanedioate?
The canonical SMILES for bis(but-3-enyl) butanedioate is C=CCCOC(=O)CCC(=O)OCCC=C.
What is the InChIKey of bis(but-3-enyl) butanedioate?
The InChIKey is NJSWADUSSGQREI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h3-4H,1-2,5-10H2.
What are the key properties of bis(but-3-enyl) butanedioate?
bis(but-3-enyl) butanedioate has a molecular weight of 226.27 g/mol, XLogP of 2.01, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-enyl) butanedioate is sourced from PubChem (CID 91692453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).