3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate

C30H61O6PS — CID 54196659

IUPAC3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(=O)P(=O)(OCCC)OCC(C)(C)C
InChIInChI=1S/C30H61O6PS/c1-8-11-13-15-16-17-18-20-22-25-38-28(23-21-19-14-12-9-2)27(4)35-36-29(31)37(32,33-24-10-3)34-26-30(5,6)7/h27-28H,8-26H2,1-7H3
InChIKeyPMHFEFWXTNJZPA-UHFFFAOYSA-N
MW580.85 g/mol
LogP11.12
Rot. Bonds26

About 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate

3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate (PubChem CID 54196659) has the molecular formula C30H61O6PS and a molecular weight of 580.85 g/mol. Its IUPAC name is 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate.

Molecular Properties

Compound Name3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
PubChem CID54196659
Molecular FormulaC30H61O6PS
Molecular Weight580.85 g/mol
Exact Mass580.39
IUPAC Name3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(=O)P(=O)(OCCC)OCC(C)(C)C
InChIInChI=1S/C30H61O6PS/c1-8-11-13-15-16-17-18-20-22-25-38-28(23-21-19-14-12-9-2)27(4)35-36-29(31)37(32,33-24-10-3)34-26-30(5,6)7/h27-28H,8-26H2,1-7H3
InChIKeyPMHFEFWXTNJZPA-UHFFFAOYSA-N
XLogP11.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.85
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-dodecylsulfanylundecan-2-yl [ethoxy(propoxy)phosphoryl]methaneperoxoate
CID 54210753
3-dodecylsulfanyldecan-2-ylperoxycarbonyl(propoxy)phosphinic acid
CID 23284301
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844
[2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-oxo-1-propoxyethylidene]-hydroxy-oxidophosphanium
CID 140991708
3-(3-undecylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941544
3-(3-decylsulfanyldecan-2-yloxy)propyl dihydrogen phosphate
CID 142941541
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[1-carboxy-1-hydroxy-2-(3-undecylsulfanylnonan-2-yloxy)ethyl]-oxo-propoxyphosphanium
CID 151725753
[3-decylsulfanyldodecan-2-yloxy(propoxy)phosphoryl] ethyl carbonate
CID 150931568
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381

Frequently Asked Questions

What is the IUPAC name of 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate?
The IUPAC name of 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate (CID 54196659) is 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate.
What is the SMILES notation for 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate?
The canonical SMILES for 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate is CCCCCCCCCCCSC(CCCCCCC)C(C)OOC(=O)P(=O)(OCCC)OCC(C)(C)C.
What is the InChIKey of 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate?
The InChIKey is PMHFEFWXTNJZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H61O6PS/c1-8-11-13-15-16-17-18-20-22-25-38-28(23-21-19-14-12-9-2)27(4)35-36-29(31)37(32,33-24-10-3)34-26-30(5,6)7/h27-28H,8-26H2,1-7H3.
What are the key properties of 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate?
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate has a molecular weight of 580.85 g/mol, XLogP of 11.12, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate is sourced from PubChem (CID 54196659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).