[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate

C12H21O7P — CID 122208021

IUPAC[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CO[P+]1([O-])OCC(C)(C)CO1
InChIInChI=1S/C12H21O7P/c1-9(2)11(14)16-5-10(13)6-17-20(15)18-7-12(3,4)8-19-20/h10,13H,1,5-8H2,2-4H3
InChIKeyIVLRSBCCYNWESL-UHFFFAOYSA-N
MW308.27 g/mol
LogP0.59
Rot. Bonds6

About [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate

[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate (PubChem CID 122208021) has the molecular formula C12H21O7P and a molecular weight of 308.27 g/mol. Its IUPAC name is [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
PubChem CID122208021
Molecular FormulaC12H21O7P
Molecular Weight308.27 g/mol
Exact Mass308.10
IUPAC Name[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)CO[P+]1([O-])OCC(C)(C)CO1
InChIInChI=1S/C12H21O7P/c1-9(2)11(14)16-5-10(13)6-17-20(15)18-7-12(3,4)8-19-20/h10,13H,1,5-8H2,2-4H3
InChIKeyIVLRSBCCYNWESL-UHFFFAOYSA-N
XLogP0.59
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.27
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[2-hydroxy-3-(oxiran-2-ylmethoxy)propyl] 2-methylprop-2-enoate
CID 140652815
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
[2-hydroxy-3-(2,3,4,5,6-pentamethylphenoxy)propyl] 2-methylprop-2-enoate
CID 139694304
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981
(4-amino-2-hydroxy-4-oxobutyl) 2-methylprop-2-enoate
CID 87605994
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
bis[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] (E)-hex-3-enedioate
CID 20697152
triethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]azanium chloride
CID 18541546
diethyl-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl]-methylazanium chloride
CID 19800674

Frequently Asked Questions

What is the IUPAC name of [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate (CID 122208021) is [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)CO[P+]1([O-])OCC(C)(C)CO1.
What is the InChIKey of [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
The InChIKey is IVLRSBCCYNWESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21O7P/c1-9(2)11(14)16-5-10(13)6-17-20(15)18-7-12(3,4)8-19-20/h10,13H,1,5-8H2,2-4H3.
What are the key properties of [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate?
[3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate has a molecular weight of 308.27 g/mol, XLogP of 0.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-ium-2-yl)oxy]-2-hydroxypropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122208021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).