[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

C20H30O9 — CID 87773582

IUPAC[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCC(O)CO)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C20H30O9/c1-13(2)17(23)27-10-20(9-26-8-16(22)7-21,11-28-18(24)14(3)4)12-29-19(25)15(5)6/h16,21-22H,1,3,5,7-12H2,2,4,6H3
InChIKeyBDFLUSILRMSQRP-UHFFFAOYSA-N
MW414.45 g/mol
LogP0.70
Rot. Bonds14

About [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate

[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (PubChem CID 87773582) has the molecular formula C20H30O9 and a molecular weight of 414.45 g/mol. Its IUPAC name is [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
PubChem CID87773582
Molecular FormulaC20H30O9
Molecular Weight414.45 g/mol
Exact Mass414.19
IUPAC Name[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(COCC(O)CO)(COC(=O)C(=C)C)COC(=O)C(=C)C
InChIInChI=1S/C20H30O9/c1-13(2)17(23)27-10-20(9-26-8-16(22)7-21,11-28-18(24)14(3)4)12-29-19(25)15(5)6/h16,21-22H,1,3,5,7-12H2,2,4,6H3
InChIKeyBDFLUSILRMSQRP-UHFFFAOYSA-N
XLogP0.70
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.45
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-hydroxy-2-(hydroxymethyl)propoxy]methyl]-3-prop-2-enoxy-2-(prop-2-enoxymethyl)propyl] 2-methylprop-2-enoate
CID 58113025
2,3-dihydroxypropyl 2-methylprop-2-enoate;propane
CID 87556862
3-[3-(2,3-dihydroxypropoxy)-2-[[3-(2,3-dihydroxypropoxy)-2,2-bis(2,3-dihydroxypropoxymethyl)propoxy]methyl]-2-(2,3-dihydroxypropoxymethyl)propoxy]propane-1,2-diol
CID 137404860
2,2-bis(hydroxymethyl)butyl 2-methylprop-2-enoate;propane-1,2-diol
CID 87376930
2,2-bis(hydroxymethyl)butanoic acid;2,3-dihydroxypropyl 2-methylprop-2-enoate;2-ethyl-2-(prop-2-enoxymethyl)propane-1,3-diol
CID 161151376
[4-hydroxy-3-methyl-2,2-bis(2-methylprop-2-enoyloxymethyl)butyl] 2-methylprop-2-enoate
CID 22182119
4-O-[2-[(4-methoxy-4-oxobutanoyl)oxymethyl]-3-(2-methylprop-2-enoyloxy)-2-[[3-(2-methylprop-2-enoyloxy)-2,2-bis(2-methylprop-2-enoyloxymethyl)propoxy]methyl]propyl] 1-O-methyl butanedioate
CID 59248502
2,2-bis(hydroxymethyl)propane-1,3-diol;[2,2-bis(hydroxymethyl)-3-propoxypropyl] 2-methylprop-2-enoate;tetrakis(2-methylprop-2-enoic acid)
CID 172699424
[2-hydroxy-3-[2-[2-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]ethoxy]ethoxy]ethoxy]propyl] 2-methylprop-2-enoate
CID 12800792
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
acetic acid;3-(2,3-dihydroxypropoxy)propane-1,2-diol
CID 161329261
[2-(2,3-dihydroxypropoxymethyl)-2-(hydroxymethyl)-3-octoxypropyl] acetate
CID 21225087

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate (CID 87773582) is [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(COCC(O)CO)(COC(=O)C(=C)C)COC(=O)C(=C)C.
What is the InChIKey of [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
The InChIKey is BDFLUSILRMSQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O9/c1-13(2)17(23)27-10-20(9-26-8-16(22)7-21,11-28-18(24)14(3)4)12-29-19(25)15(5)6/h16,21-22H,1,3,5,7-12H2,2,4,6H3.
What are the key properties of [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate?
[2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate has a molecular weight of 414.45 g/mol, XLogP of 0.70, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydroxypropoxymethyl)-3-(2-methylprop-2-enoyloxy)-2-(2-methylprop-2-enoyloxymethyl)propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 87773582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).