disodium bis(4-dodec-1-enoxy-4-oxobutanoate)

C32H54Na2O8 — CID 173432259

IUPACdisodium bis(4-dodec-1-enoxy-4-oxobutanoate)
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H28O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;;/h2*11,14H,2-10,12-13H2,1H3,(H,17,18);;/q;;2*+1/p-2
InChIKeyZLQZACIHPGWBGJ-UHFFFAOYSA-L
MW612.76 g/mol
LogP0.22
Rot. Bonds26

About disodium bis(4-dodec-1-enoxy-4-oxobutanoate)

disodium bis(4-dodec-1-enoxy-4-oxobutanoate) (PubChem CID 173432259) has the molecular formula C32H54Na2O8 and a molecular weight of 612.76 g/mol. Its IUPAC name is disodium bis(4-dodec-1-enoxy-4-oxobutanoate).

Molecular Properties

Compound Namedisodium bis(4-dodec-1-enoxy-4-oxobutanoate)
PubChem CID173432259
Molecular FormulaC32H54Na2O8
Molecular Weight612.76 g/mol
Exact Mass612.36
IUPAC Namedisodium bis(4-dodec-1-enoxy-4-oxobutanoate)
SMILESCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C16H28O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;;/h2*11,14H,2-10,12-13H2,1H3,(H,17,18);;/q;;2*+1/p-2
InChIKeyZLQZACIHPGWBGJ-UHFFFAOYSA-L
XLogP0.22
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds26
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.76
LogP ≤ 50.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
CID 173386271
potassium 4-hexadec-1-enoxy-4-oxobutanoate
CID 162304251
bis(4-dodec-1-enoxy-4-oxobutanoate);mercury(2+)
CID 88743671
dipotassium;bis(octadec-1-enyl) butanedioate;hydride
CID 174812028
octadec-1-enyl tetradecanoate
CID 71417711
docos-1-enyl tetradecanoate
CID 141143815
undec-1-enyl pentanoate
CID 150139235
4-[(E)-hexadec-1-enoxy]-4-oxobutanoic acid
CID 19733981
aluminum tris(4-oxo-4-pent-1-enoxybutanoate)
CID 158565593
tetracos-1-enyl (Z)-octadec-9-enoate
CID 174158582
alumane;4-oct-1-enoxy-4-oxobutanoic acid
CID 173019028
[(E)-hex-1-enyl] heptacosanoate
CID 102118777

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-dodec-1-enoxy-4-oxobutanoate)?
The IUPAC name of disodium bis(4-dodec-1-enoxy-4-oxobutanoate) (CID 173432259) is disodium bis(4-dodec-1-enoxy-4-oxobutanoate).
What is the SMILES notation for disodium bis(4-dodec-1-enoxy-4-oxobutanoate)?
The canonical SMILES for disodium bis(4-dodec-1-enoxy-4-oxobutanoate) is CCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(4-dodec-1-enoxy-4-oxobutanoate)?
The InChIKey is ZLQZACIHPGWBGJ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C16H28O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-14-20-16(19)13-12-15(17)18;;/h2*11,14H,2-10,12-13H2,1H3,(H,17,18);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-dodec-1-enoxy-4-oxobutanoate)?
disodium bis(4-dodec-1-enoxy-4-oxobutanoate) has a molecular weight of 612.76 g/mol, XLogP of 0.22, 26 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-dodec-1-enoxy-4-oxobutanoate) is sourced from PubChem (CID 173432259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).