[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate

C21H30O11 — CID 146474080

IUPAC[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(=C)OC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C21H30O11/c1-12(2)17(24)28-8-15(22)10-30-19(26)14(5)32-21(6,7)20(27)31-11-16(23)9-29-18(25)13(3)4/h15-16,22-23H,1,3,5,8-11H2,2,4,6-7H3
InChIKeyLSXXFDBGWAEEGD-UHFFFAOYSA-N
MW458.46 g/mol
LogP0.34
Rot. Bonds14

About [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate (PubChem CID 146474080) has the molecular formula C21H30O11 and a molecular weight of 458.46 g/mol. Its IUPAC name is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate.

Molecular Properties

Compound Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
PubChem CID146474080
Molecular FormulaC21H30O11
Molecular Weight458.46 g/mol
Exact Mass458.18
IUPAC Name[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate
SMILESC=C(C)C(=O)OCC(O)COC(=O)C(=C)OC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C
InChIInChI=1S/C21H30O11/c1-12(2)17(24)28-8-15(22)10-30-19(26)14(5)32-21(6,7)20(27)31-11-16(23)9-29-18(25)13(3)4/h15-16,22-23H,1,3,5,8-11H2,2,4,6-7H3
InChIKeyLSXXFDBGWAEEGD-UHFFFAOYSA-N
XLogP0.34
TPSA154.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.46
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-amino-2-methylbutanoate
CID 146532690
[2-hydroxy-3-[4-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]butoxy]propyl] 2,2-dimethylpropanoate
CID 123927218
(2-hydroxy-3-methoxypropyl) 2-methylprop-2-enoate
CID 15315335
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2,4,4-trimethyl-2-methylphosphanylpentanoate
CID 167150331
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
2-methylpropyl 2-methyl-2-[2-(2-methylprop-2-enoyloxy)acetyl]oxypropanoate
CID 58312172
(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
[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
methane;methyl 3-[2-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-2-oxoethyl]sulfanyl-2,2-dimethylpropanoate
CID 159199555

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate?
The IUPAC name of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate (CID 146474080) is [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate.
What is the SMILES notation for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate?
The canonical SMILES for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate is C=C(C)C(=O)OCC(O)COC(=O)C(=C)OC(C)(C)C(=O)OCC(O)COC(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate?
The InChIKey is LSXXFDBGWAEEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O11/c1-12(2)17(24)28-8-15(22)10-30-19(26)14(5)32-21(6,7)20(27)31-11-16(23)9-29-18(25)13(3)4/h15-16,22-23H,1,3,5,8-11H2,2,4,6-7H3.
What are the key properties of [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate?
[2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate has a molecular weight of 458.46 g/mol, XLogP of 0.34, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-(2-methylprop-2-enoyloxy)propyl] 2-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]-3-oxoprop-1-en-2-yl]oxy-2-methylpropanoate is sourced from PubChem (CID 146474080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).