6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one

C8H12O4 — CID 15327226

IUPAC6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESCOC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5-6(9)11-8(2,3)12-7(5)10-4/h1-4H3
InChIKeyZAKKOMLWPVCWFU-UHFFFAOYSA-N
MW172.18 g/mol
LogP1.17
Rot. Bonds1

About 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one

6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one (PubChem CID 15327226) has the molecular formula C8H12O4 and a molecular weight of 172.18 g/mol. Its IUPAC name is 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
PubChem CID15327226
Molecular FormulaC8H12O4
Molecular Weight172.18 g/mol
Exact Mass172.07
IUPAC Name6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one
SMILESCOC1=C(C)C(=O)OC(C)(C)O1
InChIInChI=1S/C8H12O4/c1-5-6(9)11-8(2,3)12-7(5)10-4/h1-4H3
InChIKeyZAKKOMLWPVCWFU-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

2,2,5,6-Tetramethyl-4H-1,3-dioxin-4-one
CID 537695
6-Hydroxy-2,2,5-trimethyl-1,3-dioxin-4-one
CID 13156598
2,2,5-Trimethyl-2H,4H-1,3-dioxin-4-one
CID 13698270
6-Methoxy-2,2-dimethyl-1,3-dioxin-4-one
CID 15327225
CID 13026810
CID 13026810
(E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 13026811
Diethyl 2-sodio-2-methylmalonate
CID 23691603
sodium (E)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 23692578
(Z)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 134894334
(Z)-1,3-diethoxy-2-methyl-3-oxoprop-1-en-1-olate
CID 135040527
(E)-2-methyl-1,3-bis[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-1-olate
CID 137298400
ethyl (Z)-3-ethoxy-3-hydroxy-2-methylprop-2-enoate
CID 15963148

Frequently Asked Questions

What is the IUPAC name of 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one?
The IUPAC name of 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one (CID 15327226) is 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one?
The canonical SMILES for 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one is COC1=C(C)C(=O)OC(C)(C)O1.
What is the InChIKey of 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one?
The InChIKey is ZAKKOMLWPVCWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4/c1-5-6(9)11-8(2,3)12-7(5)10-4/h1-4H3.
What are the key properties of 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one?
6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one 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 6-methoxy-2,2,5-trimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 15327226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).