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

C9H16O4 — CID 143439186

IUPAC(2,2,5-trimethyl-1,3-dioxan-5-yl) acetate
SMILESCC(=O)OC1(C)COC(C)(C)OC1
InChIInChI=1S/C9H16O4/c1-7(10)13-9(4)5-11-8(2,3)12-6-9/h5-6H2,1-4H3
InChIKeyBOEAJEAEARBQPK-UHFFFAOYSA-N
MW188.22 g/mol
LogP1.09
Rot. Bonds1

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

(2,2,5-trimethyl-1,3-dioxan-5-yl) acetate (PubChem CID 143439186) has the molecular formula C9H16O4 and a molecular weight of 188.22 g/mol. Its IUPAC name is (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate.

Molecular Properties

Compound Name(2,2,5-trimethyl-1,3-dioxan-5-yl) acetate
PubChem CID143439186
Molecular FormulaC9H16O4
Molecular Weight188.22 g/mol
Exact Mass188.10
IUPAC Name(2,2,5-trimethyl-1,3-dioxan-5-yl) acetate
SMILESCC(=O)OC1(C)COC(C)(C)OC1
InChIInChI=1S/C9H16O4/c1-7(10)13-9(4)5-11-8(2,3)12-6-9/h5-6H2,1-4H3
InChIKeyBOEAJEAEARBQPK-UHFFFAOYSA-N
XLogP1.09
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.22
LogP ≤ 51.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2,2,5-trimethyl-1,3-dioxan-5-yl) 2-methylpropanoate
CID 175254873
(1-methylcyclobutyl) acetate
CID 13396130
(1-methylcyclohexyl) acetate;propane
CID 143035856
(2-methyloxiran-2-yl)methyl acetate
CID 10103200
[(4R)-2,2,4-trimethyl-1,3-dioxolan-4-yl]methyl acetate
CID 11106100
2-acetyloxy-1,4-dioxane-2-carboxylic acid
CID 175607974
(4-methyl-2-oxo-1,3-dioxolan-4-yl) acetate
CID 147022523
(2,5-dimethyl-1,3-dihydroinden-2-yl) acetate
CID 157223751
[5-(acetyloxymethyl)-2,2-dimethyl-1,3-dioxan-5-yl]methyl-trimethylazanium
CID 135121813
2-[(2,2,5-trimethyl-1,3-dioxan-5-yl)methoxy]acetic acid
CID 22904249
methyl 3-(2,2,5-trimethyl-1,3-dioxan-5-yl)propanoate
CID 175254872
methyl 2,2,4-trimethyl-1,3-dioxolane-4-carboxylate
CID 14595896

Frequently Asked Questions

What is the IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate?
The IUPAC name of (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate (CID 143439186) is (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate.
What is the SMILES notation for (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate?
The canonical SMILES for (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate is CC(=O)OC1(C)COC(C)(C)OC1.
What is the InChIKey of (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate?
The InChIKey is BOEAJEAEARBQPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16O4/c1-7(10)13-9(4)5-11-8(2,3)12-6-9/h5-6H2,1-4H3.
What are the key properties of (2,2,5-trimethyl-1,3-dioxan-5-yl) acetate?
(2,2,5-trimethyl-1,3-dioxan-5-yl) acetate has a molecular weight of 188.22 g/mol, XLogP of 1.09, 1 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) acetate is sourced from PubChem (CID 143439186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).