zinc bis(3-octadecylsulfanylpropanoate)

C42H82O4S2Zn — CID 18417194

IUPACzinc bis(3-octadecylsulfanylpropanoate)
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)[O-].CCCCCCCCCCCCCCCCCCSCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C21H42O2S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23;/h2*2-20H2,1H3,(H,22,23);/q;;+2/p-2
InChIKeyIVMXTMDQMSPVSU-UHFFFAOYSA-L
MW780.64 g/mol
LogP12.24
Rot. Bonds40

About zinc bis(3-octadecylsulfanylpropanoate)

zinc bis(3-octadecylsulfanylpropanoate) (PubChem CID 18417194) has the molecular formula C42H82O4S2Zn and a molecular weight of 780.64 g/mol. Its IUPAC name is zinc bis(3-octadecylsulfanylpropanoate).

Molecular Properties

Compound Namezinc bis(3-octadecylsulfanylpropanoate)
PubChem CID18417194
Molecular FormulaC42H82O4S2Zn
Molecular Weight780.64 g/mol
Exact Mass778.49
IUPAC Namezinc bis(3-octadecylsulfanylpropanoate)
SMILESCCCCCCCCCCCCCCCCCCSCCC(=O)[O-].CCCCCCCCCCCCCCCCCCSCCC(=O)[O-].[Zn+2]
InChIInChI=1S/2C21H42O2S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23;/h2*2-20H2,1H3,(H,22,23);/q;;+2/p-2
InChIKeyIVMXTMDQMSPVSU-UHFFFAOYSA-L
XLogP12.24
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds40
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.64
LogP ≤ 512.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

calcium 3-dodecylsulfanylpropanoate
CID 21119810
zinc bis(2-octadecylsulfanylacetate)
CID 87182065
4-hexylsulfanyl-2-oxobutanoic acid
CID 129110615
dizinc bis(octadecanoate)
CID 21187064
tetrakis(2-decylsulfanylacetate);tin(4+)
CID 162242326
3-octadecylsulfanylpropanamide
CID 21260142
CID 131881076
CID 131881076
3-hexadecylsulfanylpropanoyl chloride
CID 88764265
zinc;cobalt(2+);bis(octadecanoate)
CID 159850249
aluminum;zinc;pentakis(octadecanoate)
CID 157349852
trizinc;bis(octadecanoate);dicarbonate
CID 173241774
CID 23623890
CID 23623890

Frequently Asked Questions

What is the IUPAC name of zinc bis(3-octadecylsulfanylpropanoate)?
The IUPAC name of zinc bis(3-octadecylsulfanylpropanoate) (CID 18417194) is zinc bis(3-octadecylsulfanylpropanoate).
What is the SMILES notation for zinc bis(3-octadecylsulfanylpropanoate)?
The canonical SMILES for zinc bis(3-octadecylsulfanylpropanoate) is CCCCCCCCCCCCCCCCCCSCCC(=O)[O-].CCCCCCCCCCCCCCCCCCSCCC(=O)[O-].[Zn+2].
What is the InChIKey of zinc bis(3-octadecylsulfanylpropanoate)?
The InChIKey is IVMXTMDQMSPVSU-UHFFFAOYSA-L. The full InChI is InChI=1S/2C21H42O2S.Zn/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-19-24-20-18-21(22)23;/h2*2-20H2,1H3,(H,22,23);/q;;+2/p-2.
What are the key properties of zinc bis(3-octadecylsulfanylpropanoate)?
zinc bis(3-octadecylsulfanylpropanoate) has a molecular weight of 780.64 g/mol, XLogP of 12.24, 40 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis(3-octadecylsulfanylpropanoate) is sourced from PubChem (CID 18417194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).