2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate

C17H34O2S2 — CID 164784476

IUPAC2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
SMILESCCCCCCCCSSCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C17H34O2S2/c1-5-6-7-8-9-10-14-20-21-15-13-19-16(18)11-12-17(2,3)4/h5-15H2,1-4H3
InChIKeyKRYXIHNEUIPWLG-UHFFFAOYSA-N
MW334.59 g/mol
LogP6.10
Rot. Bonds13

About 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate

2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate (PubChem CID 164784476) has the molecular formula C17H34O2S2 and a molecular weight of 334.59 g/mol. Its IUPAC name is 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate.

Molecular Properties

Compound Name2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
PubChem CID164784476
Molecular FormulaC17H34O2S2
Molecular Weight334.59 g/mol
Exact Mass334.20
IUPAC Name2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate
SMILESCCCCCCCCSSCCOC(=O)CCC(C)(C)C
InChIInChI=1S/C17H34O2S2/c1-5-6-7-8-9-10-14-20-21-15-13-19-16(18)11-12-17(2,3)4/h5-15H2,1-4H3
InChIKeyKRYXIHNEUIPWLG-UHFFFAOYSA-N
XLogP6.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

octadecyl 4,4-dimethylpentanoate
CID 174604601
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
2,3-bis(hexyldisulfanyl)propyl 4,4-dimethylpentanoate
CID 176740466
6-[[(Z)-hept-4-enyl]disulfanyl]hexyl 4,4-dimethylpentanoate
CID 176740520
1-(decyldisulfanyl)-7,7-dimethyloctan-4-one
CID 164989398
2-(octyldisulfanyl)ethyl 3-[2-[2-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]ethyl-methylamino]ethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 164608509
decyl 6,6-dimethylheptanoate
CID 141285002
2-(decyltrisulfanyl)ethyl 3-[3-[[3-[2-(decyltrisulfanyl)ethoxy]-3-oxopropyl]-methylamino]propyl-methylamino]propanoate
CID 171808862
2-(octyldisulfanyl)ethyl 3-[3-[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-(3-hydroxypropyl)amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 174253102
2-(octyldisulfanyl)ethyl 3-[[3-[bis[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]-2-hydroxypropyl]-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182870
2-(octyldisulfanyl)ethyl 3-[3-[2-hydroxyethyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propyl-[3-[2-(octyldisulfanyl)ethoxy]-3-oxopropyl]amino]propanoate
CID 169182869
2-tetradecylsulfanylethyl butanoate
CID 167110320

Frequently Asked Questions

What is the IUPAC name of 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate?
The IUPAC name of 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate (CID 164784476) is 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate.
What is the SMILES notation for 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate?
The canonical SMILES for 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate is CCCCCCCCSSCCOC(=O)CCC(C)(C)C.
What is the InChIKey of 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate?
The InChIKey is KRYXIHNEUIPWLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34O2S2/c1-5-6-7-8-9-10-14-20-21-15-13-19-16(18)11-12-17(2,3)4/h5-15H2,1-4H3.
What are the key properties of 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate?
2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate has a molecular weight of 334.59 g/mol, XLogP of 6.10, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(octyldisulfanyl)ethyl 4,4-dimethylpentanoate is sourced from PubChem (CID 164784476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).