[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium

C31H62O6PS+ — CID 151621718

IUPAC[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C31H61O6PS/c1-8-11-13-15-16-17-18-20-22-25-39-28(23-21-19-14-12-9-2)27(4)36-37-31(38-33,35-24-10-3)29(32)34-26-30(5,6)7/h27-28H,8-26H2,1-7H3/p+1
InChIKeyQOQNSCONXKJNEL-UHFFFAOYSA-O
MW593.87 g/mol
LogP10.01
Rot. Bonds27

About [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium

[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium (PubChem CID 151621718) has the molecular formula C31H62O6PS+ and a molecular weight of 593.87 g/mol. Its IUPAC name is [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium.

Molecular Properties

Compound Name[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
PubChem CID151621718
Molecular FormulaC31H62O6PS+
Molecular Weight593.87 g/mol
Exact Mass593.40
IUPAC Name[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
SMILESCCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)OCC(C)(C)C
InChIInChI=1S/C31H61O6PS/c1-8-11-13-15-16-17-18-20-22-25-39-28(23-21-19-14-12-9-2)27(4)36-37-31(38-33,35-24-10-3)29(32)34-26-30(5,6)7/h27-28H,8-26H2,1-7H3/p+1
InChIKeyQOQNSCONXKJNEL-UHFFFAOYSA-O
XLogP10.01
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.87
LogP ≤ 510.01
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-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium with MolForge

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Related Compounds

[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899
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
[1-carboxy-1-propoxy-2-(3-undecylsulfanyldecan-2-yloxy)ethyl]-oxophosphanium
CID 172685310
3-undecylsulfanyldecan-2-yl [2,2-dimethylpropoxy(propoxy)phosphoryl]methaneperoxoate
CID 54196659
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982

Frequently Asked Questions

What is the IUPAC name of [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium?
The IUPAC name of [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium (CID 151621718) is [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium.
What is the SMILES notation for [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium?
The canonical SMILES for [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium is CCCCCCCCCCCSC(CCCCCCC)C(C)OOC(OCCC)([PH+]=O)C(=O)OCC(C)(C)C.
What is the InChIKey of [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium?
The InChIKey is QOQNSCONXKJNEL-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H61O6PS/c1-8-11-13-15-16-17-18-20-22-25-39-28(23-21-19-14-12-9-2)27(4)36-37-31(38-33,35-24-10-3)29(32)34-26-30(5,6)7/h27-28H,8-26H2,1-7H3/p+1.
What are the key properties of [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium?
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium has a molecular weight of 593.87 g/mol, XLogP of 10.01, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium is sourced from PubChem (CID 151621718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).