bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate

C28H42O5 — CID 54124591

IUPACbis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate
SMILESC=CCCCC=CCOC(=O)CC(OCC=CCCCC=C)C(=O)OCC=CCCCC=C
InChIInChI=1S/C28H42O5/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/h4-6,16-21,26H,1-3,7-15,22-25H2
InChIKeyNQBLBOACMGJUNS-UHFFFAOYSA-N
MW458.64 g/mol
LogP6.59
Rot. Bonds22

About bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate

bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate (PubChem CID 54124591) has the molecular formula C28H42O5 and a molecular weight of 458.64 g/mol. Its IUPAC name is bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate.

Molecular Properties

Compound Namebis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate
PubChem CID54124591
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Namebis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate
SMILESC=CCCCC=CCOC(=O)CC(OCC=CCCCC=C)C(=O)OCC=CCCCC=C
InChIInChI=1S/C28H42O5/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/h4-6,16-21,26H,1-3,7-15,22-25H2
InChIKeyNQBLBOACMGJUNS-UHFFFAOYSA-N
XLogP6.59
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 56.59
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(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate?
The IUPAC name of bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate (CID 54124591) is bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate.
What is the SMILES notation for bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate?
The canonical SMILES for bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate is C=CCCCC=CCOC(=O)CC(OCC=CCCCC=C)C(=O)OCC=CCCCC=C.
What is the InChIKey of bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate?
The InChIKey is NQBLBOACMGJUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42O5/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/h4-6,16-21,26H,1-3,7-15,22-25H2.
What are the key properties of bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate?
bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate has a molecular weight of 458.64 g/mol, XLogP of 6.59, 22 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(octa-2,7-dienyl) 2-octa-2,7-dienoxybutanedioate is sourced from PubChem (CID 54124591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).