sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate

C19H35NaO7S — CID 22892681

IUPACsodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(C)C.[Na+]
InChIInChI=1S/C19H36O7S.Na/c1-4-5-6-7-8-9-10-11-13-23-18(20)15-17(27-26-25-22)19(21)24-14-12-16(2)3;/h16-17,22H,4-15H2,1-3H3;/q;+1/p-1
InChIKeyLJOHZORSBXRCOV-UHFFFAOYSA-M
MW430.54 g/mol
LogP0.89
Rot. Bonds18

About sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate

sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate (PubChem CID 22892681) has the molecular formula C19H35NaO7S and a molecular weight of 430.54 g/mol. Its IUPAC name is sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate.

Molecular Properties

Compound Namesodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
PubChem CID22892681
Molecular FormulaC19H35NaO7S
Molecular Weight430.54 g/mol
Exact Mass430.20
IUPAC Namesodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate
SMILESCCCCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(C)C.[Na+]
InChIInChI=1S/C19H36O7S.Na/c1-4-5-6-7-8-9-10-11-13-23-18(20)15-17(27-26-25-22)19(21)24-14-12-16(2)3;/h16-17,22H,4-15H2,1-3H3;/q;+1/p-1
InChIKeyLJOHZORSBXRCOV-UHFFFAOYSA-M
XLogP0.89
TPSA94.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 50.89
H-Bond Donors ≤ 50
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

sodium 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 4-O-octyl 2-oxidoperoxysulfanylbutanedioate
CID 20783125
4-O-octyl 1-O-pentyl 2-(trioxidanylsulfanyl)butanedioate
CID 59991553
lithium 4-O-decyl 1-O-(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 20783178
bis(3-methylbutyl) 2-(trioxidanylsulfanyl)butanedioate
CID 21028529
1-O-hexyl 3-O-(3-methylbutyl) propanedioate
CID 91703569
1-O-hexadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695964
1-O-heptadecyl 4-O-(3-methylbutyl) butanedioate
CID 91695965
5-O-(3-methylbutyl) 1-O-tridecyl pentanedioate
CID 91708740
6-O-(3-methylbutyl) 1-O-nonadecyl hexanedioate
CID 91713897
4-O-(2-butoxyethyl) 1-O-hexyl 2-(trioxidanylsulfanyl)butanedioate
CID 59791310
nonyl 3-methylbutanoate
CID 5463914
dihexyl 3-(3-methylbutyl)pentanedioate
CID 171439359

Frequently Asked Questions

What is the IUPAC name of sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate?
The IUPAC name of sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate (CID 22892681) is sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate.
What is the SMILES notation for sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate?
The canonical SMILES for sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate is CCCCCCCCCCOC(=O)CC(SOO[O-])C(=O)OCCC(C)C.[Na+].
What is the InChIKey of sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate?
The InChIKey is LJOHZORSBXRCOV-UHFFFAOYSA-M. The full InChI is InChI=1S/C19H36O7S.Na/c1-4-5-6-7-8-9-10-11-13-23-18(20)15-17(27-26-25-22)19(21)24-14-12-16(2)3;/h16-17,22H,4-15H2,1-3H3;/q;+1/p-1.
What are the key properties of sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate?
sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate has a molecular weight of 430.54 g/mol, XLogP of 0.89, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-O-decyl 1-O-(3-methylbutyl) 2-oxidoperoxysulfanylbutanedioate is sourced from PubChem (CID 22892681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).