2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate

C33H65O6PS — CID 150759844

IUPAC2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
SMILESCCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C33H65O6PS/c1-8-11-13-15-16-17-18-19-20-22-24-27-41-30(25-23-21-14-12-9-2)29(4)38-39-33(40-35,37-26-10-3)31(34)36-28-32(5,6)7/h29-30H,8-28H2,1-7H3
InChIKeyJXPMEUOMCQNVFS-UHFFFAOYSA-N
MW620.92 g/mol
LogP11.06
Rot. Bonds29

About 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate

2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate (PubChem CID 150759844) has the molecular formula C33H65O6PS and a molecular weight of 620.92 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
PubChem CID150759844
Molecular FormulaC33H65O6PS
Molecular Weight620.92 g/mol
Exact Mass620.42
IUPAC Name2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
SMILESCCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C33H65O6PS/c1-8-11-13-15-16-17-18-19-20-22-24-27-41-30(25-23-21-14-12-9-2)29(4)38-39-33(40-35,37-26-10-3)31(34)36-28-32(5,6)7/h29-30H,8-28H2,1-7H3
InChIKeyJXPMEUOMCQNVFS-UHFFFAOYSA-N
XLogP11.06
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds29
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.92
LogP ≤ 511.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate with MolForge

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Related Compounds

methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151961669
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate?
The IUPAC name of 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate (CID 150759844) is 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate is CCCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OCC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate?
The InChIKey is JXPMEUOMCQNVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H65O6PS/c1-8-11-13-15-16-17-18-19-20-22-24-27-41-30(25-23-21-14-12-9-2)29(4)38-39-33(40-35,37-26-10-3)31(34)36-28-32(5,6)7/h29-30H,8-28H2,1-7H3.
What are the key properties of 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate?
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate has a molecular weight of 620.92 g/mol, XLogP of 11.06, 29 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate is sourced from PubChem (CID 150759844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).