disodium bis(4-octadecoxy-4-oxobutanoate)

C44H82Na2O8 — CID 141428433

IUPACdisodium bis(4-octadecoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C22H42O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h2*2-20H2,1H3,(H,23,24);;/q;;2*+1/p-2
InChIKeyMLLKCMTWQCZOAR-UHFFFAOYSA-L
MW785.11 g/mol
LogP4.65
Rot. Bonds40

About disodium bis(4-octadecoxy-4-oxobutanoate)

disodium bis(4-octadecoxy-4-oxobutanoate) (PubChem CID 141428433) has the molecular formula C44H82Na2O8 and a molecular weight of 785.11 g/mol. Its IUPAC name is disodium bis(4-octadecoxy-4-oxobutanoate).

Molecular Properties

Compound Namedisodium bis(4-octadecoxy-4-oxobutanoate)
PubChem CID141428433
Molecular FormulaC44H82Na2O8
Molecular Weight785.11 g/mol
Exact Mass784.58
IUPAC Namedisodium bis(4-octadecoxy-4-oxobutanoate)
SMILESCCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Na+].[Na+]
InChIInChI=1S/2C22H42O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h2*2-20H2,1H3,(H,23,24);;/q;;2*+1/p-2
InChIKeyMLLKCMTWQCZOAR-UHFFFAOYSA-L
XLogP4.65
TPSA132.86 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds40
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500785.11
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

disodium;butanedioate;dihexyl butanedioate
CID 175362616
zinc bis(4-octadecoxy-4-oxobutanoate)
CID 86733580
potassium 4-oxo-4-undecoxybutanoate
CID 102118495
9-octoxy-9-oxononanoate
CID 57352685
6-octoxy-6-oxohexanoate
CID 22672253
dihexadecyl butanedioate
CID 3572854
1-O-dodecyl 4-O-octadecyl butanedioate
CID 151076861
1-O-octyl 4-O-undecyl butanedioate
CID 91702141
potassium 6-dodecoxy-6-oxohexanoate
CID 102118511
tetrasodium;4-[2-[4-[3-[4-[1,3-bis(3-carboxylatopropanoyloxy)propan-2-yloxy]-4-oxobutanoyl]oxy-2-(4-oxo-4-tetradecoxybutanoyl)oxypropoxy]-4-oxobutanoyl]oxy-3-(3-carboxylatopropanoyloxy)propoxy]-4-oxobutanoate
CID 25139860
1-O-butyl 4-O-heptyl butanedioate
CID 91701655
bis(4-dodecoxy-4-oxobutanoate);bis(phenylmercury(1+))
CID 22413099

Frequently Asked Questions

What is the IUPAC name of disodium bis(4-octadecoxy-4-oxobutanoate)?
The IUPAC name of disodium bis(4-octadecoxy-4-oxobutanoate) (CID 141428433) is disodium bis(4-octadecoxy-4-oxobutanoate).
What is the SMILES notation for disodium bis(4-octadecoxy-4-oxobutanoate)?
The canonical SMILES for disodium bis(4-octadecoxy-4-oxobutanoate) is CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].CCCCCCCCCCCCCCCCCCOC(=O)CCC(=O)[O-].[Na+].[Na+].
What is the InChIKey of disodium bis(4-octadecoxy-4-oxobutanoate)?
The InChIKey is MLLKCMTWQCZOAR-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H42O4.2Na/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-26-22(25)19-18-21(23)24;;/h2*2-20H2,1H3,(H,23,24);;/q;;2*+1/p-2.
What are the key properties of disodium bis(4-octadecoxy-4-oxobutanoate)?
disodium bis(4-octadecoxy-4-oxobutanoate) has a molecular weight of 785.11 g/mol, XLogP of 4.65, 40 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium bis(4-octadecoxy-4-oxobutanoate) is sourced from PubChem (CID 141428433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).