4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate

C17H32O7S — CID 59991553

IUPAC4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OCCCCC
InChIInChI=1S/C17H32O7S/c1-3-5-7-8-9-11-12-21-16(18)14-15(25-24-23-20)17(19)22-13-10-6-4-2/h15,20H,3-14H2,1-2H3
InChIKeyFRXCSSOAJDOMNV-UHFFFAOYSA-N
MW380.50 g/mol
LogP4.45
Rot. Bonds17

About 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate

4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate (PubChem CID 59991553) has the molecular formula C17H32O7S and a molecular weight of 380.50 g/mol. Its IUPAC name is 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate.

Molecular Properties

Compound Name4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
PubChem CID59991553
Molecular FormulaC17H32O7S
Molecular Weight380.50 g/mol
Exact Mass380.19
IUPAC Name4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
SMILESCCCCCCCCOC(=O)CC(SOOO)C(=O)OCCCCC
InChIInChI=1S/C17H32O7S/c1-3-5-7-8-9-11-12-21-16(18)14-15(25-24-23-20)17(19)22-13-10-6-4-2/h15,20H,3-14H2,1-2H3
InChIKeyFRXCSSOAJDOMNV-UHFFFAOYSA-N
XLogP4.45
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
4-O-octyl 1-O-(3,3,4,4,4-pentafluorobutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 20783195
4-O-(3,3,4,4,5,5,6,6-octafluorohexyl) 1-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 58933328
1-O-(2,2,3,3,4,4,5,5-octafluoropentyl) 4-O-octyl 2-(trioxidanylsulfanyl)butanedioate
CID 21057579
sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
CID 22892681
bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 21028529
3-O-heptyl 2-O-hexyl 4-O-octyl 1-O-pentyl butane-1,2,3,4-tetracarboxylate
CID 21014875
bis(octadec-9-enyl) 2-[1,4-bis(octadec-9-enoxy)-1,4-dioxobutan-2-yl]sulfanylbutanedioate
CID 71429152
4-O-decyl 1-O-octyl (2R)-2-methylbutanedioate
CID 170657215
heptadecyl 2-(1-heptadecoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386637
nonyl 2-(1-nonoxy-1-oxobutan-2-yl)sulfanylbutanoate
CID 155386624
sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125

Frequently Asked Questions

What is the IUPAC name of 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate?
The IUPAC name of 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate (CID 59991553) is 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate.
What is the SMILES notation for 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate?
The canonical SMILES for 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate is CCCCCCCCOC(=O)CC(SOOO)C(=O)OCCCCC.
What is the InChIKey of 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate?
The InChIKey is FRXCSSOAJDOMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32O7S/c1-3-5-7-8-9-11-12-21-16(18)14-15(25-24-23-20)17(19)22-13-10-6-4-2/h15,20H,3-14H2,1-2H3.
What are the key properties of 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate?
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate has a molecular weight of 380.50 g/mol, XLogP of 4.45, 17 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate is sourced from PubChem (CID 59991553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).