2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate

C22H44O2S4 — CID 176740466

IUPAC2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate
SMILESCCCCCCSSCC(COC(=O)CCC(C)(C)C)SSCCCCCC
InChIInChI=1S/C22H44O2S4/c1-6-8-10-12-16-25-27-19-20(28-26-17-13-11-9-7-2)18-24-21(23)14-15-22(3,4)5/h20H,6-19H2,1-5H3
InChIKeyUGKVPYHPQCPACF-UHFFFAOYSA-N
MW468.86 g/mol
LogP8.65
Rot. Bonds19

About 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate

2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate (PubChem CID 176740466) has the molecular formula C22H44O2S4 and a molecular weight of 468.86 g/mol. Its IUPAC name is 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate
PubChem CID176740466
Molecular FormulaC22H44O2S4
Molecular Weight468.86 g/mol
Exact Mass468.22
IUPAC Name2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate
SMILESCCCCCCSSCC(COC(=O)CCC(C)(C)C)SSCCCCCC
InChIInChI=1S/C22H44O2S4/c1-6-8-10-12-16-25-27-19-20(28-26-17-13-11-9-7-2)18-24-21(23)14-15-22(3,4)5/h20H,6-19H2,1-5H3
InChIKeyUGKVPYHPQCPACF-UHFFFAOYSA-N
XLogP8.65
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.86
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,3-bis(hexadecyldisulfanyl)propyl 3-(dimethylamino)propanoate
CID 170389978
2,3-bis(hexadecyldisulfanyl)propyl 4-(dimethylamino)butanoate
CID 170390411
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164784476
2,3-bis[[(Z)-octadec-9-enyl]disulfanyl]propyl 4-(dimethylamino)butanoate
CID 170389974
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one;1-(decyldisulfanyl)-4,4-dimethylpentan-2-ol;2-(decyldisulfanyl)ethyl 4,4-dimethylpentanoate;7,7-dimethyl-1-(octyldisulfanyl)octan-4-one;4,4-dimethyl-1-(octyldisulfanyl)pentan-2-ol;1-(dodecyldisulfanyl)-7,7-dimethyloctan-4-one;1-(dodecyldisulfanyl)-4,4-dimethylpentan-2-ol;2-(dodecyldisulfanyl)ethyl 4,4-dimethylpentanoate;1-(hexyldisulfanyl)-7,7-dimethyloctan-4-one;1-(hexyldisulfanyl)-4,4-dimethylpentan-2-ol;2-(hexyldisulfanyl)ethyl 4,4-dimethylpentanoate;2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
CID 164989395
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
CID 164989398
octadecyl 4,4-dimethylpentanoate
CID 174604601
6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate
CID 176740520
2-(6,6-difluoroheptylsulfanyl)butyl butanoate
CID 174648374
[4,4-dimethyl-2-(octanoyloxymethyl)pentyl] octanoate
CID 166042620
[(2R)-2-hexadecanoyloxy-3-hexadecylsulfanylpropyl] hexadecanoate
CID 99656182
3-(dodecyldisulfanyl)propanoyl 3-(dodecyldisulfanyl)propanoate
CID 102496993

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate?
The IUPAC name of 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate (CID 176740466) is 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate?
The canonical SMILES for 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate is CCCCCCSSCC(COC(=O)CCC(C)(C)C)SSCCCCCC.
What is the InChIKey of 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate?
The InChIKey is UGKVPYHPQCPACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H44O2S4/c1-6-8-10-12-16-25-27-19-20(28-26-17-13-11-9-7-2)18-24-21(23)14-15-22(3,4)5/h20H,6-19H2,1-5H3.
What are the key properties of 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate?
2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate has a molecular weight of 468.86 g/mol, XLogP of 8.65, 19 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate is sourced from PubChem (CID 176740466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).