diundecyl (2E,4E)-hexa-2,4-dienedioate

C28H50O4 — CID 87457796

IUPACdiundecyl (2E,4E)-hexa-2,4-dienedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C=C/C(=O)OCCCCCCCCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-17-21-25-31-27(29)23-19-20-24-28(30)32-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3/b23-19+,24-20+
InChIKeyYCOLUBWFVZHFOA-BLVCXSLXSA-N
MW450.70 g/mol
LogP8.25
Rot. Bonds23

About diundecyl (2E,4E)-hexa-2,4-dienedioate

diundecyl (2E,4E)-hexa-2,4-dienedioate (PubChem CID 87457796) has the molecular formula C28H50O4 and a molecular weight of 450.70 g/mol. Its IUPAC name is diundecyl (2E,4E)-hexa-2,4-dienedioate.

Molecular Properties

Compound Namediundecyl (2E,4E)-hexa-2,4-dienedioate
PubChem CID87457796
Molecular FormulaC28H50O4
Molecular Weight450.70 g/mol
Exact Mass450.37
IUPAC Namediundecyl (2E,4E)-hexa-2,4-dienedioate
SMILESCCCCCCCCCCCOC(=O)/C=C/C=C/C(=O)OCCCCCCCCCCC
InChIInChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-17-21-25-31-27(29)23-19-20-24-28(30)32-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3/b23-19+,24-20+
InChIKeyYCOLUBWFVZHFOA-BLVCXSLXSA-N
XLogP8.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.70
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

4-O-hexyl 1-O-pentyl (E)-but-2-enedioate
CID 91709768
dioctyl but-2-enedioate
CID 18011
dihexyl (Z)-but-2-enedioate
CID 5271573
didodecyl (Z)-but-2-enedioate
CID 5354846
diundecyl (Z)-but-2-enedioate
CID 5354455
4-O-decyl 1-O-heptyl (E)-but-2-enedioate
CID 91693346
CID 87328698
CID 87328698
dihexyl (Z)-but-2-enedioate;λ2-stannane
CID 174493424
1-O-butyl 4-O-octyl (E)-but-2-enedioate
CID 22719393
diheptyl but-2-enedioate;ethene
CID 173308008
[(Z)-octadec-9-enyl] icosa-2,4,6-trienoate
CID 172556529
4-O-(10-chlorodecyl) 1-O-decyl (E)-but-2-enedioate
CID 91692571

Frequently Asked Questions

What is the IUPAC name of diundecyl (2E,4E)-hexa-2,4-dienedioate?
The IUPAC name of diundecyl (2E,4E)-hexa-2,4-dienedioate (CID 87457796) is diundecyl (2E,4E)-hexa-2,4-dienedioate.
What is the SMILES notation for diundecyl (2E,4E)-hexa-2,4-dienedioate?
The canonical SMILES for diundecyl (2E,4E)-hexa-2,4-dienedioate is CCCCCCCCCCCOC(=O)/C=C/C=C/C(=O)OCCCCCCCCCCC.
What is the InChIKey of diundecyl (2E,4E)-hexa-2,4-dienedioate?
The InChIKey is YCOLUBWFVZHFOA-BLVCXSLXSA-N. The full InChI is InChI=1S/C28H50O4/c1-3-5-7-9-11-13-15-17-21-25-31-27(29)23-19-20-24-28(30)32-26-22-18-16-14-12-10-8-6-4-2/h19-20,23-24H,3-18,21-22,25-26H2,1-2H3/b23-19+,24-20+.
What are the key properties of diundecyl (2E,4E)-hexa-2,4-dienedioate?
diundecyl (2E,4E)-hexa-2,4-dienedioate has a molecular weight of 450.70 g/mol, XLogP of 8.25, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diundecyl (2E,4E)-hexa-2,4-dienedioate is sourced from PubChem (CID 87457796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).