methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate

C29H57O6PS — CID 151961669

IUPACmethyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OC
InChIInChI=1S/C29H57O6PS/c1-6-9-11-13-15-16-17-18-20-22-25-37-27(23-21-19-14-12-10-7-2)26(4)34-35-29(36-31,28(30)32-5)33-24-8-3/h26-27H,6-25H2,1-5H3
InChIKeyTYUFBZWTUSZRMD-UHFFFAOYSA-N
MW564.81 g/mol
LogP9.64
Rot. Bonds28

About methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate

methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate (PubChem CID 151961669) has the molecular formula C29H57O6PS and a molecular weight of 564.81 g/mol. Its IUPAC name is methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
PubChem CID151961669
Molecular FormulaC29H57O6PS
Molecular Weight564.81 g/mol
Exact Mass564.36
IUPAC Namemethyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
SMILESCCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OC
InChIInChI=1S/C29H57O6PS/c1-6-9-11-13-15-16-17-18-20-22-25-37-27(23-21-19-14-12-10-7-2)26(4)34-35-29(36-31,28(30)32-5)33-24-8-3/h26-27H,6-25H2,1-5H3
InChIKeyTYUFBZWTUSZRMD-UHFFFAOYSA-N
XLogP9.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds28
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.81
LogP ≤ 59.64
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'}

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Related Compounds

methyl 2-(3-dodecylsulfanyldecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate
CID 151858715
2-(3-decylsulfanyldodecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetic acid
CID 152650381
2,2-dimethylpropyl 2-phosphoroso-2-propoxy-2-(3-tridecylsulfanyldecan-2-ylperoxy)acetate
CID 150759844
[carboxy-propoxy-(3-undecylsulfanylnonan-2-ylperoxy)methyl]-oxophosphanium
CID 150896861
[carboxy-(3-dodecylsulfanylundecan-2-ylperoxy)-propoxymethyl]-oxophosphanium
CID 150057192
3-(3-dodecylsulfanyloctan-2-yloxy)-2-phosphoroso-2-propoxypropanoic acid
CID 172743982
[2-(2,2-dimethylpropoxy)-2-oxo-1-propoxy-1-(3-undecylsulfanyldecan-2-ylperoxy)ethyl]-oxophosphanium
CID 151621718
[1-(3-decylsulfanyldodecan-2-yloxy)-1-hydroxy-2-methoxy-2-oxoethyl]-oxo-propoxyphosphanium
CID 150541986
[1-(3-decylsulfanyldodecan-2-ylperoxy)-2-oxo-2-phenylmethoxy-1-propoxyethyl]-oxophosphanium
CID 150721911
[3-dodecylsulfanylundecan-2-ylperoxy(propoxy)phosphoryl]formic acid
CID 152675162
[carboxy-propoxy-(3-undecylsulfanylundecan-2-yloxy)methyl]-oxophosphanium
CID 150127417
[carboxy-(3-dodecylsulfanylnonan-2-yloxy)-propoxymethyl]-oxophosphanium
CID 150923899

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
The IUPAC name of methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate (CID 151961669) is methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate.
What is the SMILES notation for methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
The canonical SMILES for methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate is CCCCCCCCCCCCSC(CCCCCCCC)C(C)OOC(OCCC)(P=O)C(=O)OC.
What is the InChIKey of methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
The InChIKey is TYUFBZWTUSZRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H57O6PS/c1-6-9-11-13-15-16-17-18-20-22-25-37-27(23-21-19-14-12-10-7-2)26(4)34-35-29(36-31,28(30)32-5)33-24-8-3/h26-27H,6-25H2,1-5H3.
What are the key properties of methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate?
methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate has a molecular weight of 564.81 g/mol, XLogP of 9.64, 28 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-dodecylsulfanylundecan-2-ylperoxy)-2-phosphoroso-2-propoxyacetate is sourced from PubChem (CID 151961669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).