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

C12H20O5 — CID 20643824

IUPAC[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(C)(C)COC
InChIInChI=1S/C12H20O5/c1-9(2)11(14)16-7-6-10(13)17-12(3,4)8-15-5/h1,6-8H2,2-5H3
InChIKeyPDXSTJQYNHKOGD-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.46
Rot. Bonds7

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

[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643824) has the molecular formula C12H20O5 and a molecular weight of 244.29 g/mol. Its IUPAC name is [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643824
Molecular FormulaC12H20O5
Molecular Weight244.29 g/mol
Exact Mass244.13
IUPAC Name[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC(C)(C)COC
InChIInChI=1S/C12H20O5/c1-9(2)11(14)16-7-6-10(13)17-12(3,4)8-15-5/h1,6-8H2,2-5H3
InChIKeyPDXSTJQYNHKOGD-UHFFFAOYSA-N
XLogP1.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate (CID 20643824) is [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC(C)(C)COC.
What is the InChIKey of [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is PDXSTJQYNHKOGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O5/c1-9(2)11(14)16-7-6-10(13)17-12(3,4)8-15-5/h1,6-8H2,2-5H3.
What are the key properties of [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate?
[3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 244.29 g/mol, XLogP of 1.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1-methoxy-2-methylpropan-2-yl)oxy-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).