bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate

C28H42O5 — CID 173317098

IUPACbis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate
SMILESC=CCCCC=CCOC(=O)CC(OC=CC=CCCCC)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/h5-6,13,16-22,26H,2-4,7-12,14-15,23-25H2,1H3
InChIKeyVEFNRZFUJWDXMA-UHFFFAOYSA-N
MW458.64 g/mol
LogP6.93
Rot. Bonds21

About bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate

bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate (PubChem CID 173317098) 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-1,3-dienoxybutanedioate.

Molecular Properties

Compound Namebis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate
PubChem CID173317098
Molecular FormulaC28H42O5
Molecular Weight458.64 g/mol
Exact Mass458.30
IUPAC Namebis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate
SMILESC=CCCCC=CCOC(=O)CC(OC=CC=CCCCC)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/h5-6,13,16-22,26H,2-4,7-12,14-15,23-25H2,1H3
InChIKeyVEFNRZFUJWDXMA-UHFFFAOYSA-N
XLogP6.93
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.64
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate with MolForge

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Related Compounds

octa-2,7-dienyl butanoate
CID 154129368
[(Z)-oct-2-enyl] 3-methylbutanoate
CID 164813997
tetradeca-6,8,13-trien-5-one
CID 141346589
4-hept-2-enoxy-3-hydroxy-4-oxobutanoic acid
CID 141112512
bis[(2E,4E)-deca-2,4-dienyl] propanedioate
CID 88791997
(Z)-dec-5-ene;hex-1-ene
CID 141304086
[(2E)-octa-2,7-dienyl] prop-2-enoate
CID 12861169
nonacosa-1,7,9,21-tetraene
CID 175853197
bis[(E)-pentadec-2-enyl] butanedioate
CID 87799324
oct-2-enyl hexadecanoate
CID 154498237
[(E)-dec-2-enyl] butanoate
CID 91749795
[(Z)-4-[(E)-octadec-9-enoyl]oxybut-2-enyl] (Z)-octadec-9-enoate
CID 5355450

Frequently Asked Questions

What is the IUPAC name of bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate?
The IUPAC name of bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate (CID 173317098) is bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate.
What is the SMILES notation for bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate?
The canonical SMILES for bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate is C=CCCCC=CCOC(=O)CC(OC=CC=CCCCC)C(=O)OCC=CCCCC=C.
What is the InChIKey of bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate?
The InChIKey is VEFNRZFUJWDXMA-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/h5-6,13,16-22,26H,2-4,7-12,14-15,23-25H2,1H3.
What are the key properties of bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate?
bis(octa-2,7-dienyl) 2-octa-1,3-dienoxybutanedioate has a molecular weight of 458.64 g/mol, XLogP of 6.93, 21 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-1,3-dienoxybutanedioate is sourced from PubChem (CID 173317098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).