disodium;butanedioate;dodecanoyl dodecanoate

C28H50Na2O7 — CID 161238942

IUPACdisodium;butanedioate;dodecanoyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H46O3.C4H6O4.2Na/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-22H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2
InChIKeyAIAWIMSHXXAWGN-UHFFFAOYSA-L
MW544.68 g/mol
LogP-0.83
Rot. Bonds23

About disodium;butanedioate;dodecanoyl dodecanoate

disodium;butanedioate;dodecanoyl dodecanoate (PubChem CID 161238942) has the molecular formula C28H50Na2O7 and a molecular weight of 544.68 g/mol. Its IUPAC name is disodium;butanedioate;dodecanoyl dodecanoate.

Molecular Properties

Compound Namedisodium;butanedioate;dodecanoyl dodecanoate
PubChem CID161238942
Molecular FormulaC28H50Na2O7
Molecular Weight544.68 g/mol
Exact Mass544.34
IUPAC Namedisodium;butanedioate;dodecanoyl dodecanoate
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.O=C([O-])CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/C24H46O3.C4H6O4.2Na/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-22H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2
InChIKeyAIAWIMSHXXAWGN-UHFFFAOYSA-L
XLogP-0.83
TPSA123.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 5-0.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

potassium 5-oxo-5-tetradecanoyloxypentanoate
CID 158283143
sodium;hydride;octanoyl octadecanoate
CID 173299765
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
sodium;(2-aminoacetyl) dodecanoate;propanoate
CID 175021150
dodecanoyl dodecanoate;sulfane
CID 174888621
ethane;octadecanoyl octadecanoate
CID 174636018
disodium;hexadecanoyl hexadecanoate;sulfate
CID 175257807
dodecanoyl dodecanoate;ethanol
CID 157135932

Frequently Asked Questions

What is the IUPAC name of disodium;butanedioate;dodecanoyl dodecanoate?
The IUPAC name of disodium;butanedioate;dodecanoyl dodecanoate (CID 161238942) is disodium;butanedioate;dodecanoyl dodecanoate.
What is the SMILES notation for disodium;butanedioate;dodecanoyl dodecanoate?
The canonical SMILES for disodium;butanedioate;dodecanoyl dodecanoate is CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.O=C([O-])CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium;butanedioate;dodecanoyl dodecanoate?
The InChIKey is AIAWIMSHXXAWGN-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H46O3.C4H6O4.2Na/c1-3-5-7-9-11-13-15-17-19-21-23(25)27-24(26)22-20-18-16-14-12-10-8-6-4-2;5-3(6)1-2-4(7)8;;/h3-22H2,1-2H3;1-2H2,(H,5,6)(H,7,8);;/q;;2*+1/p-2.
What are the key properties of disodium;butanedioate;dodecanoyl dodecanoate?
disodium;butanedioate;dodecanoyl dodecanoate has a molecular weight of 544.68 g/mol, XLogP of -0.83, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;butanedioate;dodecanoyl dodecanoate is sourced from PubChem (CID 161238942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).