bis(oct-1-en-3-yl) pentanedioate

C21H36O4 — CID 91707268

IUPACbis(oct-1-en-3-yl) pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C=C)CCCCC
InChIInChI=1S/C21H36O4/c1-5-9-11-14-18(7-3)24-20(22)16-13-17-21(23)25-19(8-4)15-12-10-6-2/h7-8,18-19H,3-6,9-17H2,1-2H3
InChIKeyOIKCEYXOKVCELJ-UHFFFAOYSA-N
MW352.52 g/mol
LogP5.51
Rot. Bonds16

About bis(oct-1-en-3-yl) pentanedioate

bis(oct-1-en-3-yl) pentanedioate (PubChem CID 91707268) has the molecular formula C21H36O4 and a molecular weight of 352.52 g/mol. Its IUPAC name is bis(oct-1-en-3-yl) pentanedioate.

Molecular Properties

Compound Namebis(oct-1-en-3-yl) pentanedioate
PubChem CID91707268
Molecular FormulaC21H36O4
Molecular Weight352.52 g/mol
Exact Mass352.26
IUPAC Namebis(oct-1-en-3-yl) pentanedioate
SMILESC=CC(CCCCC)OC(=O)CCCC(=O)OC(C=C)CCCCC
InChIInChI=1S/C21H36O4/c1-5-9-11-14-18(7-3)24-20(22)16-13-17-21(23)25-19(8-4)15-12-10-6-2/h7-8,18-19H,3-6,9-17H2,1-2H3
InChIKeyOIKCEYXOKVCELJ-UHFFFAOYSA-N
XLogP5.51
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.52
LogP ≤ 55.51
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(oct-1-en-3-yl) pentanedioate?
The IUPAC name of bis(oct-1-en-3-yl) pentanedioate (CID 91707268) is bis(oct-1-en-3-yl) pentanedioate.
What is the SMILES notation for bis(oct-1-en-3-yl) pentanedioate?
The canonical SMILES for bis(oct-1-en-3-yl) pentanedioate is C=CC(CCCCC)OC(=O)CCCC(=O)OC(C=C)CCCCC.
What is the InChIKey of bis(oct-1-en-3-yl) pentanedioate?
The InChIKey is OIKCEYXOKVCELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O4/c1-5-9-11-14-18(7-3)24-20(22)16-13-17-21(23)25-19(8-4)15-12-10-6-2/h7-8,18-19H,3-6,9-17H2,1-2H3.
What are the key properties of bis(oct-1-en-3-yl) pentanedioate?
bis(oct-1-en-3-yl) pentanedioate has a molecular weight of 352.52 g/mol, XLogP of 5.51, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oct-1-en-3-yl) pentanedioate is sourced from PubChem (CID 91707268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).