dinonyl octa-3,5-diynedioate

C26H42O4 — CID 71342855

IUPACdinonyl octa-3,5-diynedioate
SMILESCCCCCCCCCOC(=O)CC#CC#CCC(=O)OCCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-15-19-23-29-25(27)21-17-13-14-18-22-26(28)30-24-20-16-12-10-8-6-4-2/h3-12,15-16,19-24H2,1-2H3
InChIKeyIIPXXHFDRSLEQY-UHFFFAOYSA-N
MW418.62 g/mol
LogP6.36
Rot. Bonds18

About dinonyl octa-3,5-diynedioate

dinonyl octa-3,5-diynedioate (PubChem CID 71342855) has the molecular formula C26H42O4 and a molecular weight of 418.62 g/mol. Its IUPAC name is dinonyl octa-3,5-diynedioate.

Molecular Properties

Compound Namedinonyl octa-3,5-diynedioate
PubChem CID71342855
Molecular FormulaC26H42O4
Molecular Weight418.62 g/mol
Exact Mass418.31
IUPAC Namedinonyl octa-3,5-diynedioate
SMILESCCCCCCCCCOC(=O)CC#CC#CCC(=O)OCCCCCCCCC
InChIInChI=1S/C26H42O4/c1-3-5-7-9-11-15-19-23-29-25(27)21-17-13-14-18-22-26(28)30-24-20-16-12-10-8-6-4-2/h3-12,15-16,19-24H2,1-2H3
InChIKeyIIPXXHFDRSLEQY-UHFFFAOYSA-N
XLogP6.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

dibutyl hex-3-ynedioate
CID 87458228
hexyl 2-(2-nonoxy-2-oxoethoxy)acetate
CID 91709730
tetradecyl 2-(2-oxo-2-tetradecoxyethoxy)acetate
CID 102048766
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
butyl 4-iodobut-3-ynoate
CID 175007335
dioctyl propanedioate;titanium
CID 174779164
icosyl tricosanoate
CID 168953067
nonadecyl tridecanoate
CID 159824193
1-O-heptyl 10-O-pentadecyl decanedioate
CID 91729401
tetradecyl hexadecanoate;tetradecyl octadecanoate
CID 175830855

Frequently Asked Questions

What is the IUPAC name of dinonyl octa-3,5-diynedioate?
The IUPAC name of dinonyl octa-3,5-diynedioate (CID 71342855) is dinonyl octa-3,5-diynedioate.
What is the SMILES notation for dinonyl octa-3,5-diynedioate?
The canonical SMILES for dinonyl octa-3,5-diynedioate is CCCCCCCCCOC(=O)CC#CC#CCC(=O)OCCCCCCCCC.
What is the InChIKey of dinonyl octa-3,5-diynedioate?
The InChIKey is IIPXXHFDRSLEQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H42O4/c1-3-5-7-9-11-15-19-23-29-25(27)21-17-13-14-18-22-26(28)30-24-20-16-12-10-8-6-4-2/h3-12,15-16,19-24H2,1-2H3.
What are the key properties of dinonyl octa-3,5-diynedioate?
dinonyl octa-3,5-diynedioate has a molecular weight of 418.62 g/mol, XLogP of 6.36, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dinonyl octa-3,5-diynedioate is sourced from PubChem (CID 71342855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).