[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate

C15H24O7 — CID 122548998

IUPAC[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCCCOC(O)C(=O)C(=C)C
InChIInChI=1S/C15H24O7/c1-10(2)13(17)15(19)21-7-5-6-20-8-12(16)9-22-14(18)11(3)4/h12,15-16,19H,1,3,5-9H2,2,4H3
InChIKeyJJLGIYRZGBNZLU-UHFFFAOYSA-N
MW316.35 g/mol
LogP0.35
Rot. Bonds12

About [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate

[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate (PubChem CID 122548998) has the molecular formula C15H24O7 and a molecular weight of 316.35 g/mol. Its IUPAC name is [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate
PubChem CID122548998
Molecular FormulaC15H24O7
Molecular Weight316.35 g/mol
Exact Mass316.15
IUPAC Name[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCC(O)COCCCOC(O)C(=O)C(=C)C
InChIInChI=1S/C15H24O7/c1-10(2)13(17)15(19)21-7-5-6-20-8-12(16)9-22-14(18)11(3)4/h12,15-16,19H,1,3,5-9H2,2,4H3
InChIKeyJJLGIYRZGBNZLU-UHFFFAOYSA-N
XLogP0.35
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 50.35
H-Bond Donors ≤ 52
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[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-[3-[3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propylsilyloxysilyl]propoxy]propyl] 2-methylprop-2-enoate
CID 154406838
[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
hexane-1,6-diol;[2-hydroxy-3-[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]propyl] 2-methylprop-2-enoate
CID 87523431
[3-[3-[[butyl(dimethyl)silyl]oxy-dimethylsilyl]propoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 23527263
[3-[3-(2,4,4,6,6,8,8-heptamethyl-1,3,5,7,2,4,6,8-tetraoxatetrasilocan-2-yl)propoxy]-2-hydroxypropyl] 2-methylprop-2-enoate
CID 59558928
[2-hydroxy-3-[3-[methyl-(2-methylprop-2-enoyloxy)-trimethylsilyloxysilyl]propoxy]propyl] 2-methylprop-2-enoate
CID 140749715
(2-hydroxy-3-propanoyloxypropyl) 2-methylprop-2-enoate
CID 20746567
[3,3-dibromo-2-[[2-hydroxy-3-(2-methylprop-2-enoyloxy)propoxy]methyl]propyl] 2-methylprop-2-enoate
CID 88638317
(2-hydroxy-3-methoxycarbonyloxypropyl) 2-methylprop-2-enoate
CID 139917348
[3-hydroxy-4-(2-methylprop-2-enoyloxy)butyl] 2-methylprop-2-enoate
CID 19428981

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate?
The IUPAC name of [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate (CID 122548998) is [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate.
What is the SMILES notation for [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate?
The canonical SMILES for [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCC(O)COCCCOC(O)C(=O)C(=C)C.
What is the InChIKey of [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate?
The InChIKey is JJLGIYRZGBNZLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24O7/c1-10(2)13(17)15(19)21-7-5-6-20-8-12(16)9-22-14(18)11(3)4/h12,15-16,19H,1,3,5-9H2,2,4H3.
What are the key properties of [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate?
[2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate has a molecular weight of 316.35 g/mol, XLogP of 0.35, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-3-[3-(1-hydroxy-3-methyl-2-oxobut-3-enoxy)propoxy]propyl] 2-methylprop-2-enoate is sourced from PubChem (CID 122548998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).