bis(oct-2-enyl) 2-oct-2-enoxybutanedioate

C28H48O5 — CID 54503962

IUPACbis(oct-2-enyl) 2-oct-2-enoxybutanedioate
SMILESCCCCCC=CCOC(=O)CC(OCC=CCCCCC)C(=O)OCC=CCCCCC
InChIInChI=1S/C28H48O5/c1-4-7-10-13-16-19-22-31-26(28(30)33-24-21-18-15-12-9-6-3)25-27(29)32-23-20-17-14-11-8-5-2/h16-21,26H,4-15,22-25H2,1-3H3
InChIKeyYEJZZUISYIKNOV-UHFFFAOYSA-N
MW464.69 g/mol
LogP7.26
Rot. Bonds22

About bis(oct-2-enyl) 2-oct-2-enoxybutanedioate

bis(oct-2-enyl) 2-oct-2-enoxybutanedioate (PubChem CID 54503962) has the molecular formula C28H48O5 and a molecular weight of 464.69 g/mol. Its IUPAC name is bis(oct-2-enyl) 2-oct-2-enoxybutanedioate.

Molecular Properties

Compound Namebis(oct-2-enyl) 2-oct-2-enoxybutanedioate
PubChem CID54503962
Molecular FormulaC28H48O5
Molecular Weight464.69 g/mol
Exact Mass464.35
IUPAC Namebis(oct-2-enyl) 2-oct-2-enoxybutanedioate
SMILESCCCCCC=CCOC(=O)CC(OCC=CCCCCC)C(=O)OCC=CCCCCC
InChIInChI=1S/C28H48O5/c1-4-7-10-13-16-19-22-31-26(28(30)33-24-21-18-15-12-9-6-3)25-27(29)32-23-20-17-14-11-8-5-2/h16-21,26H,4-15,22-25H2,1-3H3
InChIKeyYEJZZUISYIKNOV-UHFFFAOYSA-N
XLogP7.26
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.69
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-2-enyl) 2-oct-2-enoxybutanedioate?
The IUPAC name of bis(oct-2-enyl) 2-oct-2-enoxybutanedioate (CID 54503962) is bis(oct-2-enyl) 2-oct-2-enoxybutanedioate.
What is the SMILES notation for bis(oct-2-enyl) 2-oct-2-enoxybutanedioate?
The canonical SMILES for bis(oct-2-enyl) 2-oct-2-enoxybutanedioate is CCCCCC=CCOC(=O)CC(OCC=CCCCCC)C(=O)OCC=CCCCCC.
What is the InChIKey of bis(oct-2-enyl) 2-oct-2-enoxybutanedioate?
The InChIKey is YEJZZUISYIKNOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O5/c1-4-7-10-13-16-19-22-31-26(28(30)33-24-21-18-15-12-9-6-3)25-27(29)32-23-20-17-14-11-8-5-2/h16-21,26H,4-15,22-25H2,1-3H3.
What are the key properties of bis(oct-2-enyl) 2-oct-2-enoxybutanedioate?
bis(oct-2-enyl) 2-oct-2-enoxybutanedioate has a molecular weight of 464.69 g/mol, XLogP of 7.26, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(oct-2-enyl) 2-oct-2-enoxybutanedioate is sourced from PubChem (CID 54503962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).