dodecanoyl dodecanoate;sulfane

C24H48O3S — CID 174888621

IUPACdodecanoyl dodecanoate;sulfane
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.S
InChIInChI=1S/C24H46O3.H2S/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;/h3-22H2,1-2H3;1H2
InChIKeyLJYDLFAPHUJARY-UHFFFAOYSA-N
MW416.71 g/mol
LogP8.01
Rot. Bonds20

About dodecanoyl dodecanoate;sulfane

dodecanoyl dodecanoate;sulfane (PubChem CID 174888621) has the molecular formula C24H48O3S and a molecular weight of 416.71 g/mol. Its IUPAC name is dodecanoyl dodecanoate;sulfane.

Molecular Properties

Compound Namedodecanoyl dodecanoate;sulfane
PubChem CID174888621
Molecular FormulaC24H48O3S
Molecular Weight416.71 g/mol
Exact Mass416.33
IUPAC Namedodecanoyl dodecanoate;sulfane
SMILESCCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.S
InChIInChI=1S/C24H46O3.H2S/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;/h3-22H2,1-2H3;1H2
InChIKeyLJYDLFAPHUJARY-UHFFFAOYSA-N
XLogP8.01
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.71
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

henicosanoyl docosanoate
CID 175302110
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344
dodecanoyl dodecanoate;ethanol
CID 157135932
lithium;hydride;octadecanoyl octadecanoate
CID 173213572
alumane;tetradecanoyl tetradecanoate;zinc
CID 173056587
sodium;hydride;octanoyl octadecanoate
CID 173299765
dimagnesium;hydride;octanoyl nonanoate
CID 173350216

Frequently Asked Questions

What is the IUPAC name of dodecanoyl dodecanoate;sulfane?
The IUPAC name of dodecanoyl dodecanoate;sulfane (CID 174888621) is dodecanoyl dodecanoate;sulfane.
What is the SMILES notation for dodecanoyl dodecanoate;sulfane?
The canonical SMILES for dodecanoyl dodecanoate;sulfane is CCCCCCCCCCCC(=O)OC(=O)CCCCCCCCCCC.S.
What is the InChIKey of dodecanoyl dodecanoate;sulfane?
The InChIKey is LJYDLFAPHUJARY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H46O3.H2S/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;/h3-22H2,1-2H3;1H2.
What are the key properties of dodecanoyl dodecanoate;sulfane?
dodecanoyl dodecanoate;sulfane has a molecular weight of 416.71 g/mol, XLogP of 8.01, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dodecanoyl dodecanoate;sulfane is sourced from PubChem (CID 174888621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).