bis(but-3-en-2-yl) pentanedioate

C13H20O4 — CID 91705687

IUPACbis(but-3-en-2-yl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC(C)C=C
InChIInChI=1S/C13H20O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyLMIRESYEZCWSNC-UHFFFAOYSA-N
MW240.30 g/mol
LogP2.39
Rot. Bonds8

About bis(but-3-en-2-yl) pentanedioate

bis(but-3-en-2-yl) pentanedioate (PubChem CID 91705687) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is bis(but-3-en-2-yl) pentanedioate.

Molecular Properties

Compound Namebis(but-3-en-2-yl) pentanedioate
PubChem CID91705687
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namebis(but-3-en-2-yl) pentanedioate
SMILESC=CC(C)OC(=O)CCCC(=O)OC(C)C=C
InChIInChI=1S/C13H20O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h5-6,10-11H,1-2,7-9H2,3-4H3
InChIKeyLMIRESYEZCWSNC-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze bis(but-3-en-2-yl) pentanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of bis(but-3-en-2-yl) pentanedioate?
The IUPAC name of bis(but-3-en-2-yl) pentanedioate (CID 91705687) is bis(but-3-en-2-yl) pentanedioate.
What is the SMILES notation for bis(but-3-en-2-yl) pentanedioate?
The canonical SMILES for bis(but-3-en-2-yl) pentanedioate is C=CC(C)OC(=O)CCCC(=O)OC(C)C=C.
What is the InChIKey of bis(but-3-en-2-yl) pentanedioate?
The InChIKey is LMIRESYEZCWSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-10(3)16-12(14)8-7-9-13(15)17-11(4)6-2/h5-6,10-11H,1-2,7-9H2,3-4H3.
What are the key properties of bis(but-3-en-2-yl) pentanedioate?
bis(but-3-en-2-yl) pentanedioate has a molecular weight of 240.30 g/mol, XLogP of 2.39, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(but-3-en-2-yl) pentanedioate is sourced from PubChem (CID 91705687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).