[3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate

C13H20O6 — CID 59638222

IUPAC[3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1COC(C)C(C)O1
InChIInChI=1S/C13H20O6/c1-8(2)13(15)16-6-5-11(14)19-12-7-17-9(3)10(4)18-12/h9-10,12H,1,5-7H2,2-4H3
InChIKeyWYYFZOCMIURLJR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.19
Rot. Bonds5

About [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 59638222) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID59638222
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)OC1COC(C)C(C)O1
InChIInChI=1S/C13H20O6/c1-8(2)13(15)16-6-5-11(14)19-12-7-17-9(3)10(4)18-12/h9-10,12H,1,5-7H2,2-4H3
InChIKeyWYYFZOCMIURLJR-UHFFFAOYSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-[(5,6-dimethyl-1,4-dioxan-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-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 59638222) is [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)OC1COC(C)C(C)O1.
What is the InChIKey of [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is WYYFZOCMIURLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-8(2)13(15)16-6-5-11(14)19-12-7-17-9(3)10(4)18-12/h9-10,12H,1,5-7H2,2-4H3.
What are the key properties of [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5,6-dimethyl-1,4-dioxan-2-yl)oxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 59638222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).