3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate

C30H58O3S4 — CID 102496993

IUPAC3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
SMILESCCCCCCCCCCCCSSCCC(=O)OC(=O)CCSSCCCCCCCCCCCC
InChIInChI=1S/C30H58O3S4/c1-3-5-7-9-11-13-15-17-19-21-25-34-36-27-23-29(31)33-30(32)24-28-37-35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyJHYOGLOSFXVEPT-UHFFFAOYSA-N
MW595.06 g/mol
LogP11.44
Rot. Bonds30

About 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate

3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate (PubChem CID 102496993) has the molecular formula C30H58O3S4 and a molecular weight of 595.06 g/mol. Its IUPAC name is 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate.

Molecular Properties

Compound Name3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
PubChem CID102496993
Molecular FormulaC30H58O3S4
Molecular Weight595.06 g/mol
Exact Mass594.33
IUPAC Name3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
SMILESCCCCCCCCCCCCSSCCC(=O)OC(=O)CCSSCCCCCCCCCCCC
InChIInChI=1S/C30H58O3S4/c1-3-5-7-9-11-13-15-17-19-21-25-34-36-27-23-29(31)33-30(32)24-28-37-35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyJHYOGLOSFXVEPT-UHFFFAOYSA-N
XLogP11.44
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.06
LogP ≤ 511.44
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'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

3-(3-octadecanoyloxy-3-oxopropyl)sulfanylpropanoyl octadecanoate
CID 140968617
pentadecanoyl hexadecanoate
CID 87499774
ditetradecanoyl hexanedioate
CID 175560209
henicosanoyl docosanoate
CID 175302110
hexatriacontanoyl heptatriacontanoate
CID 135353262
octadecanoyl octatriacontanoate
CID 141042185
ethane;octadecanoyl octadecanoate
CID 174636018
dodecanoyl dodecanoate;sulfane
CID 174888621
8-dodecanoyloxy-8-oxooctanoic acid
CID 175147193
9-decanoyloxy-9-oxononanoic acid
CID 170637743
dodecanoyl dodecanoate;ethanol
CID 157135932
barium(2+);hydride;tetradecanoyl octadecanoate
CID 173487344

Frequently Asked Questions

What is the IUPAC name of 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate?
The IUPAC name of 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate (CID 102496993) is 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate.
What is the SMILES notation for 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate?
The canonical SMILES for 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate is CCCCCCCCCCCCSSCCC(=O)OC(=O)CCSSCCCCCCCCCCCC.
What is the InChIKey of 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate?
The InChIKey is JHYOGLOSFXVEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H58O3S4/c1-3-5-7-9-11-13-15-17-19-21-25-34-36-27-23-29(31)33-30(32)24-28-37-35-26-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate?
3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate has a molecular weight of 595.06 g/mol, XLogP of 11.44, 30 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate is sourced from PubChem (CID 102496993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).