[3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate

C13H22O6 — CID 20643831

IUPAC[3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(C)(COC)COC
InChIInChI=1S/C13H22O6/c1-10(2)12(15)18-7-6-11(14)19-13(3,8-16-4)9-17-5/h1,6-9H2,2-5H3
InChIKeyNNISEYRCYZOBLI-UHFFFAOYSA-N
MW274.31 g/mol
LogP1.09
Rot. Bonds9

About [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate

[3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643831) has the molecular formula C13H22O6 and a molecular weight of 274.31 g/mol. Its IUPAC name is [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643831
Molecular FormulaC13H22O6
Molecular Weight274.31 g/mol
Exact Mass274.14
IUPAC Name[3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(C)(COC)COC
InChIInChI=1S/C13H22O6/c1-10(2)12(15)18-7-6-11(14)19-13(3,8-16-4)9-17-5/h1,6-9H2,2-5H3
InChIKeyNNISEYRCYZOBLI-UHFFFAOYSA-N
XLogP1.09
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.31
LogP ≤ 51.09
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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Frequently Asked Questions

What is the IUPAC name of [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (CID 20643831) is [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC(C)(COC)COC.
What is the InChIKey of [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is NNISEYRCYZOBLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O6/c1-10(2)12(15)18-7-6-11(14)19-13(3,8-16-4)9-17-5/h1,6-9H2,2-5H3.
What are the key properties of [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
[3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 274.31 g/mol, XLogP of 1.09, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,3-dimethoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).