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

C40H70Na2O8 — CID 173386271

IUPACdisodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C20H36O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;;/h2*15,18H,2-14,16-17H2,1H3,(H,21,22);;/q;;2*+1/p-2
InChIKeyIYBUHDIMSUHYAR-UHFFFAOYSA-L
MW724.97 g/mol
LogP3.34
Rot. Bonds34

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

disodium bis(4-hexadec-1-enoxy-4-oxobutanoate) (PubChem CID 173386271) has the molecular formula C40H70Na2O8 and a molecular weight of 724.97 g/mol. Its IUPAC name is disodium bis(4-hexadec-1-enoxy-4-oxobutanoate).

Molecular Properties

Compound Namedisodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
PubChem CID173386271
Molecular FormulaC40H70Na2O8
Molecular Weight724.97 g/mol
Exact Mass724.49
IUPAC Namedisodium bis(4-hexadec-1-enoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C20H36O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;;/h2*15,18H,2-14,16-17H2,1H3,(H,21,22);;/q;;2*+1/p-2
InChIKeyIYBUHDIMSUHYAR-UHFFFAOYSA-L
XLogP3.34
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds34
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500724.97
LogP ≤ 53.34
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-dodec-1-enoxy-4-oxobutanoate)
CID 173432259
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-hexadec-1-enoxy-4-oxobutanoate)?
The IUPAC name of disodium bis(4-hexadec-1-enoxy-4-oxobutanoate) (CID 173386271) is disodium bis(4-hexadec-1-enoxy-4-oxobutanoate).
What is the SMILES notation for disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)?
The canonical SMILES for disodium bis(4-hexadec-1-enoxy-4-oxobutanoate) is CCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCC=COC(=O)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)?
The InChIKey is IYBUHDIMSUHYAR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C20H36O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-18-24-20(23)17-16-19(21)22;;/h2*15,18H,2-14,16-17H2,1H3,(H,21,22);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-hexadec-1-enoxy-4-oxobutanoate)?
disodium bis(4-hexadec-1-enoxy-4-oxobutanoate) has a molecular weight of 724.97 g/mol, XLogP of 3.34, 34 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-hexadec-1-enoxy-4-oxobutanoate) is sourced from PubChem (CID 173386271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).