2,6-dimethyl-1,3-dioxin-4-one

C6H8O3 — CID 13380493

IUPAC2,6-dimethyl-1,3-dioxin-4-one
SMILESCC1=CC(=O)OC(C)O1
InChIInChI=1S/C6H8O3/c1-4-3-6(7)9-5(2)8-4/h3,5H,1-2H3
InChIKeyYLGPQIGCXTTYTF-UHFFFAOYSA-N
MW128.13 g/mol
LogP0.81
Rot. Bonds

About 2,6-dimethyl-1,3-dioxin-4-one

2,6-dimethyl-1,3-dioxin-4-one (PubChem CID 13380493) has the molecular formula C6H8O3 and a molecular weight of 128.13 g/mol. Its IUPAC name is 2,6-dimethyl-1,3-dioxin-4-one.

Molecular Properties

Compound Name2,6-dimethyl-1,3-dioxin-4-one
PubChem CID13380493
Molecular FormulaC6H8O3
Molecular Weight128.13 g/mol
Exact Mass128.05
IUPAC Name2,6-dimethyl-1,3-dioxin-4-one
SMILESCC1=CC(=O)OC(C)O1
InChIInChI=1S/C6H8O3/c1-4-3-6(7)9-5(2)8-4/h3,5H,1-2H3
InChIKeyYLGPQIGCXTTYTF-UHFFFAOYSA-N
XLogP0.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500128.13
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2,6-Trimethyl-4H-1,3-dioxin-4-one
CID 79368
Ethyl 3-methoxy-2-butenoate
CID 6382292
Methyl 3-ethoxy-2-butenoate
CID 15355279
(r,s)-4,5-Dimethoxy-5h-furan-2-one
CID 12615322
(3-methoxy-5-oxo-2H-furan-2-yl) acetate
CID 12886070
(r,s)-5-Butoxy-4-methoxy-5h-furan-2-one
CID 85535216
(r,s)-5-Allyloxy-4-methoxy-5h-furan-2-one
CID 85535218
ethyl (Z)-3-methoxybut-2-enoate
CID 6073491
2-ethyl-2,6-dimethyl-4H-1,3-dioxin-4-one
CID 10534915
Oxinacetatlosung
CID 69108588
methyl (E)-3-ethoxybut-2-enoate
CID 6366046
CID 107399
CID 107399

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-1,3-dioxin-4-one?
The IUPAC name of 2,6-dimethyl-1,3-dioxin-4-one (CID 13380493) is 2,6-dimethyl-1,3-dioxin-4-one.
What is the SMILES notation for 2,6-dimethyl-1,3-dioxin-4-one?
The canonical SMILES for 2,6-dimethyl-1,3-dioxin-4-one is CC1=CC(=O)OC(C)O1.
What is the InChIKey of 2,6-dimethyl-1,3-dioxin-4-one?
The InChIKey is YLGPQIGCXTTYTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3/c1-4-3-6(7)9-5(2)8-4/h3,5H,1-2H3.
What are the key properties of 2,6-dimethyl-1,3-dioxin-4-one?
2,6-dimethyl-1,3-dioxin-4-one has a molecular weight of 128.13 g/mol, XLogP of 0.81, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-1,3-dioxin-4-one is sourced from PubChem (CID 13380493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).