[3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate

C12H18O6 — CID 59638093

IUPAC[3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1COCC(C)O1
InChIInChI=1S/C12H18O6/c1-8(2)12(14)16-5-4-10(13)18-11-7-15-6-9(3)17-11/h9,11H,1,4-7H2,2-3H3
InChIKeyWGNGOEMZZJVPLL-UHFFFAOYSA-N
MW258.27 g/mol
LogP0.80
Rot. Bonds5

About [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 59638093) has the molecular formula C12H18O6 and a molecular weight of 258.27 g/mol. Its IUPAC name is [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID59638093
Molecular FormulaC12H18O6
Molecular Weight258.27 g/mol
Exact Mass258.11
IUPAC Name[3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1COCC(C)O1
InChIInChI=1S/C12H18O6/c1-8(2)12(14)16-5-4-10(13)18-11-7-15-6-9(3)17-11/h9,11H,1,4-7H2,2-3H3
InChIKeyWGNGOEMZZJVPLL-UHFFFAOYSA-N
XLogP0.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Propenoic acid, 2-methyl-, 1,3-dioxan-5-yl ester
CID 18386436
2-[1-(Acetoxy)-ethoxy]ethyl methacrylate
CID 11106763
(2-Methyl-1,3-dioxolan-4-yl)methyl 2-methylprop-2-enoate
CID 15503910
2-(1-Methoxyethoxy)ethyl methacrylate
CID 15529245
2-(2-Methoxyethoxy) ethoxyethyl methacrylate
CID 141487660
[4-(1-Propoxyethoxy)-4-(trifluoromethyl)-1,3-dioxan-2-yl]methyl 2-methylprop-2-enoate
CID 89786641
[(2R,4S)-2-(acetyloxymethyl)-5-methylidene-6-oxo-1,3-dioxan-4-yl]methyl acetate
CID 10956235
2-Tert-butyl-6-methyl-5-methylidene-1,3-dioxan-4-one
CID 546125
1,3-Dioxan-4-one, 2-(1,1-dimethylethyl)-6-methyl-5-methylene-, cis-(+/-)-
CID 14739241
Ethyl 2-(ethoxymethoxymethyl)prop-2-enoate
CID 11127028
2,3-Bis(methoxycarbonyloxy)propyl 2-methylprop-2-enoate
CID 11173432
2-[1-[2-(2-Methylprop-2-enoyloxy)ethoxy]ethoxy]ethyl 2-methylprop-2-enoate
CID 12062939

Frequently Asked Questions

What is the IUPAC name of [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 59638093) is [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC1COCC(C)O1.
What is the InChIKey of [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is WGNGOEMZZJVPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O6/c1-8(2)12(14)16-5-4-10(13)18-11-7-15-6-9(3)17-11/h9,11H,1,4-7H2,2-3H3.
What are the key properties of [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 258.27 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-methyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59638093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).