(2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate

C8H12O4 — CID 20517254

IUPAC(2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate
SMILESCC(=O)OC1=C(C)OC(C)OC1
InChIInChI=1S/C8H12O4/c1-5-8(12-6(2)9)4-10-7(3)11-5/h7H,4H2,1-3H3
InChIKeyHSOGZQIEGKJCCG-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds1

About (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate

(2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate (PubChem CID 20517254) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate.

Molecular Properties

Compound Name(2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate
PubChem CID20517254
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name(2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate
SMILESCC(=O)OC1=C(C)OC(C)OC1
InChIInChI=1S/C8H12O4/c1-5-8(12-6(2)9)4-10-7(3)11-5/h7H,4H2,1-3H3
InChIKeyHSOGZQIEGKJCCG-UHFFFAOYSA-N
XLogP1.17
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.18
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(Acetyloxy)methyl]-5-methyl-1,3-dioxol-2-one
CID 19611268
ethyl (Z)-3-(1,4-dioxan-2-yloxy)-2-methylbut-2-enoate
CID 121223822
Pyrandiol diacetate
CID 129811109
ethyl (Z)-3-(1,4-dioxan-2-yloxy)but-2-enoate
CID 162414684
Nppupqlousnhfr-uhfffaoysa-
CID 21576603
(2,6-dimethyl-4H-1,3-dioxin-4-yl) acetate
CID 18522463
[[5-(Bromomethyl)-2-oxo-1,3-dioxol-4-yl]-(2-methoxyethoxy)methyl] acetate
CID 19611271
ethyl (Z)-3,4,4-triethoxybut-2-enoate
CID 20812145
3,4,4-Trimethoxybut-2-enyl acetate
CID 53694596
(3-Acetyloxy-2,5-dihydrofuran-2-yl) acetate
CID 54078206
(5-Methyl-2-oxo-1,3-dioxol-4-yl)methyl propanoate
CID 58506363
Ethyl 3,4,4-triethoxybut-2-enoate
CID 59058984

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate?
The IUPAC name of (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate (CID 20517254) is (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate.
What is the SMILES notation for (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate?
The canonical SMILES for (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate is CC(=O)OC1=C(C)OC(C)OC1.
What is the InChIKey of (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate?
The InChIKey is HSOGZQIEGKJCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-8(12-6(2)9)4-10-7(3)11-5/h7H,4H2,1-3H3.
What are the key properties of (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate?
(2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate has a molecular weight of 172.18 g/mol, XLogP of 1.17, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethyl-4H-1,3-dioxin-5-yl) acetate is sourced from PubChem (CID 20517254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).