2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate

C13H26O5S — CID 20648050

IUPAC2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate
SMILESCCCCC(CC)COC(=O)CC(CC)SOOO
InChIInChI=1S/C13H26O5S/c1-4-7-8-11(5-2)10-16-13(14)9-12(6-3)19-18-17-15/h11-12,15H,4-10H2,1-3H3
InChIKeyPPRLIOROGHYULS-UHFFFAOYSA-N
MW294.41 g/mol
LogP3.98
Rot. Bonds12

About 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate

2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate (PubChem CID 20648050) has the molecular formula C13H26O5S and a molecular weight of 294.41 g/mol. Its IUPAC name is 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate.

Molecular Properties

Compound Name2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate
PubChem CID20648050
Molecular FormulaC13H26O5S
Molecular Weight294.41 g/mol
Exact Mass294.15
IUPAC Name2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate
SMILESCCCCC(CC)COC(=O)CC(CC)SOOO
InChIInChI=1S/C13H26O5S/c1-4-7-8-11(5-2)10-16-13(14)9-12(6-3)19-18-17-15/h11-12,15H,4-10H2,1-3H3
InChIKeyPPRLIOROGHYULS-UHFFFAOYSA-N
XLogP3.98
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate?
The IUPAC name of 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate (CID 20648050) is 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate.
What is the SMILES notation for 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate?
The canonical SMILES for 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate is CCCCC(CC)COC(=O)CC(CC)SOOO.
What is the InChIKey of 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate?
The InChIKey is PPRLIOROGHYULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26O5S/c1-4-7-8-11(5-2)10-16-13(14)9-12(6-3)19-18-17-15/h11-12,15H,4-10H2,1-3H3.
What are the key properties of 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate?
2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate has a molecular weight of 294.41 g/mol, XLogP of 3.98, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 3-(trioxidanylsulfanyl)pentanoate is sourced from PubChem (CID 20648050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).