1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate

C13H20O6 — CID 54503685

IUPAC1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC(=O)CC1(C)OCCCO1
InChIInChI=1S/C13H20O6/c1-9(2)12(15)19-10(3)18-11(14)8-13(4)16-6-5-7-17-13/h10H,1,5-8H2,2-4H3
InChIKeyYEFBMJHIRAABGR-UHFFFAOYSA-N
MW272.30 g/mol
LogP1.54
Rot. Bonds5

About 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate

1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate (PubChem CID 54503685) has the molecular formula C13H20O6 and a molecular weight of 272.30 g/mol. Its IUPAC name is 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate
PubChem CID54503685
Molecular FormulaC13H20O6
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)OC(=O)CC1(C)OCCCO1
InChIInChI=1S/C13H20O6/c1-9(2)12(15)19-10(3)18-11(14)8-13(4)16-6-5-7-17-13/h10H,1,5-8H2,2-4H3
InChIKeyYEFBMJHIRAABGR-UHFFFAOYSA-N
XLogP1.54
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 ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate?
The IUPAC name of 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate (CID 54503685) is 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)OC(=O)CC1(C)OCCCO1.
What is the InChIKey of 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate?
The InChIKey is YEFBMJHIRAABGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O6/c1-9(2)12(15)19-10(3)18-11(14)8-13(4)16-6-5-7-17-13/h10H,1,5-8H2,2-4H3.
What are the key properties of 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate?
1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate has a molecular weight of 272.30 g/mol, XLogP of 1.54, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methyl-1,3-dioxan-2-yl)acetyl]oxyethyl 2-methylprop-2-enoate is sourced from PubChem (CID 54503685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).