[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate

C13H20O6 — CID 91698407

IUPAC[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C(=O)OC)C1COC(C)(C)O1
InChIInChI=1S/C13H20O6/c1-6-8(2)11(14)18-10(12(15)16-5)9-7-17-13(3,4)19-9/h6,9-10H,7H2,1-5H3/b8-6+
InChIKeyAVJFEIXNLVTSEZ-SOFGYWHQSA-N
MW272.30 g/mol
LogP1.19
Rot. Bonds4

About [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate

[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate (PubChem CID 91698407) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate
PubChem CID91698407
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC(C(=O)OC)C1COC(C)(C)O1
InChIInChI=1S/C13H20O6/c1-6-8(2)11(14)18-10(12(15)16-5)9-7-17-13(3,4)19-9/h6,9-10H,7H2,1-5H3/b8-6+
InChIKeyAVJFEIXNLVTSEZ-SOFGYWHQSA-N
XLogP1.19
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
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 [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate with MolForge

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Related Compounds

[3-Oxo-3-[3-oxo-3-(2-oxooxolan-3-yl)oxypropoxy]propyl] 2-methylprop-2-enoate
CID 20643779
2-[3-Oxo-3-(2-oxooxolan-3-yl)oxypropoxy]ethyl 2-methylprop-2-enoate
CID 20643780
[3-Oxo-3-(2-oxooxolan-3-yl)oxypropyl] 2-methylprop-2-enoate
CID 20643847
(2-Oxooxolan-3-yl) 2,2-dimethyl-3-(2-methylprop-2-enoyloxy)propanoate
CID 20643938
(2-Oxooxolan-3-yl) 4-[3-(2-methylprop-2-enoyloxy)propanoyloxy]butanoate
CID 20643940
(2-Oxooxolan-3-yl) 4-(2-methylprop-2-enoyloxy)butanoate
CID 20643942
1-Ethoxyethyl 4-(2-methylprop-2-enoyloxy)-5-oxooxolane-3-carboxylate
CID 21863764
(4-Methoxy-2-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 21863801
(4-Methoxy-5-oxooxolan-3-yl) 2-methylprop-2-enoate
CID 21863811
(2-Oxooxolan-3-yl) 2-(acetyloxymethyl)prop-2-enoate
CID 23572107
[2-Oxo-2-(5-oxooxolan-3-yl)oxyethyl] 2-methylprop-2-enoate
CID 57583649
(2-Oxooxolan-3-yl)oxymethyl 2-methylprop-2-enoate
CID 57752194

Frequently Asked Questions

What is the IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate?
The IUPAC name of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate (CID 91698407) is [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC(C(=O)OC)C1COC(C)(C)O1.
What is the InChIKey of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate?
The InChIKey is AVJFEIXNLVTSEZ-SOFGYWHQSA-N. The full InChI is InChI=1S/C13H20O6/c1-6-8(2)11(14)18-10(12(15)16-5)9-7-17-13(3,4)19-9/h6,9-10H,7H2,1-5H3/b8-6+.
What are the key properties of [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate?
[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-methoxy-2-oxoethyl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 91698407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).