(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate

C11H20O4 — CID 175254873

IUPAC(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1(C)COC(C)(C)OC1
InChIInChI=1S/C11H20O4/c1-8(2)9(12)15-11(5)6-13-10(3,4)14-7-11/h8H,6-7H2,1-5H3
InChIKeySQVJYOQQLWUTMR-UHFFFAOYSA-N
MW216.28 g/mol
LogP1.73
Rot. Bonds2

About (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate

(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate (PubChem CID 175254873) has the molecular formula C11H20O4 and a molecular weight of 216.28 g/mol. Its IUPAC name is (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate.

Molecular Properties

Compound Name(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate
PubChem CID175254873
Molecular FormulaC11H20O4
Molecular Weight216.28 g/mol
Exact Mass216.14
IUPAC Name(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate
SMILESCC(C)C(=O)OC1(C)COC(C)(C)OC1
InChIInChI=1S/C11H20O4/c1-8(2)9(12)15-11(5)6-13-10(3,4)14-7-11/h8H,6-7H2,1-5H3
InChIKeySQVJYOQQLWUTMR-UHFFFAOYSA-N
XLogP1.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate?
The IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate (CID 175254873) is (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate.
What is the SMILES notation for (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate?
The canonical SMILES for (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate is CC(C)C(=O)OC1(C)COC(C)(C)OC1.
What is the InChIKey of (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate?
The InChIKey is SQVJYOQQLWUTMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4/c1-8(2)9(12)15-11(5)6-13-10(3,4)14-7-11/h8H,6-7H2,1-5H3.
What are the key properties of (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate?
(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate has a molecular weight of 216.28 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate is sourced from PubChem (CID 175254873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).