[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

C22H31O12P — CID 171853521

IUPAC[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)COP(=O)(O)OCC(C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C22H31O12P/c1-7-17(23)29-11-21(5,12-30-18(24)8-2)15-33-35(27,28)34-16-22(6,13-31-19(25)9-3)14-32-20(26)10-4/h7-10H,1-4,11-16H2,5-6H3,(H,27,28)
InChIKeyUVMMNMUVHPSXBY-UHFFFAOYSA-N
MW518.45 g/mol
LogP2.05
Rot. Bonds18

About [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate

[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (PubChem CID 171853521) has the molecular formula C22H31O12P and a molecular weight of 518.45 g/mol. Its IUPAC name is [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.

Molecular Properties

Compound Name[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
PubChem CID171853521
Molecular FormulaC22H31O12P
Molecular Weight518.45 g/mol
Exact Mass518.16
IUPAC Name[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate
SMILESC=CC(=O)OCC(C)(COC(=O)C=C)COP(=O)(O)OCC(C)(COC(=O)C=C)COC(=O)C=C
InChIInChI=1S/C22H31O12P/c1-7-17(23)29-11-21(5,12-30-18(24)8-2)15-33-35(27,28)34-16-22(6,13-31-19(25)9-3)14-32-20(26)10-4/h7-10H,1-4,11-16H2,5-6H3,(H,27,28)
InChIKeyUVMMNMUVHPSXBY-UHFFFAOYSA-N
XLogP2.05
TPSA160.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.45
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate with MolForge

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Related Compounds

[2-[[hydroxy-[2-methyl-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 87503837
(2,2-dimethyl-3-prop-2-enoyloxypropyl) prop-2-enoate
CID 16680
bis[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propyl] heptanedioate
CID 170682322
9-[hydroxy(9-prop-2-enoyloxynonoxy)phosphoryl]oxynonyl prop-2-enoate
CID 138489892
[3-ethyl-2-methyl-2-(prop-2-enoyloxymethyl)pentyl] prop-2-enoate
CID 175965047
(2-hydroxy-2-methyl-3-oxopent-4-enyl) prop-2-enoate
CID 174578379
boranuide;[3-prop-2-enoyloxy-2,2-bis(prop-2-enoyloxymethyl)propyl] prop-2-enoate
CID 161197836
[2-[ethoxy(methyl)phosphoryl]-2,2-difluoroethyl] prop-2-enoate;methane
CID 158014067
(2-ethyl-2-methyloctyl) prop-2-enoate
CID 129132567
(3,3,3-trifluoro-2-hydroxy-2-methylpropyl) prop-2-enoate
CID 58173753
dimethyl hydrogen phosphate;ethyl prop-2-enoate
CID 87182550
2,2-dimethylbutyl prop-2-enoate;methanediol
CID 143956030

Frequently Asked Questions

What is the IUPAC name of [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The IUPAC name of [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate (CID 171853521) is [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate.
What is the SMILES notation for [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The canonical SMILES for [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is C=CC(=O)OCC(C)(COC(=O)C=C)COP(=O)(O)OCC(C)(COC(=O)C=C)COC(=O)C=C.
What is the InChIKey of [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
The InChIKey is UVMMNMUVHPSXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31O12P/c1-7-17(23)29-11-21(5,12-30-18(24)8-2)15-33-35(27,28)34-16-22(6,13-31-19(25)9-3)14-32-20(26)10-4/h7-10H,1-4,11-16H2,5-6H3,(H,27,28).
What are the key properties of [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate?
[2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate has a molecular weight of 518.45 g/mol, XLogP of 2.05, 18 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[hydroxy-[2-methyl-3-prop-2-enoyloxy-2-(prop-2-enoyloxymethyl)propoxy]phosphoryl]oxymethyl]-2-methyl-3-prop-2-enoyloxypropyl] prop-2-enoate is sourced from PubChem (CID 171853521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).