6-methyl-4H-1,3-dioxin-2-one

C5H6O3 — CID 69479038

IUPAC6-methyl-4H-1,3-dioxin-2-one
SMILESCC1=CCOC(=O)O1
InChIInChI=1S/C5H6O3/c1-4-2-3-7-5(6)8-4/h2H,3H2,1H3
InChIKeyRMORPAWYCJPHQT-UHFFFAOYSA-N
MW114.10 g/mol
LogP1.06
Rot. Bonds

About 6-methyl-4H-1,3-dioxin-2-one

6-methyl-4H-1,3-dioxin-2-one (PubChem CID 69479038) has the molecular formula C5H6O3 and a molecular weight of 114.10 g/mol. Its IUPAC name is 6-methyl-4H-1,3-dioxin-2-one.

Molecular Properties

Compound Name6-methyl-4H-1,3-dioxin-2-one
PubChem CID69479038
Molecular FormulaC5H6O3
Molecular Weight114.10 g/mol
Exact Mass114.03
IUPAC Name6-methyl-4H-1,3-dioxin-2-one
SMILESCC1=CCOC(=O)O1
InChIInChI=1S/C5H6O3/c1-4-2-3-7-5(6)8-4/h2H,3H2,1H3
InChIKeyRMORPAWYCJPHQT-UHFFFAOYSA-N
XLogP1.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-4H-1,3-dioxin-2-one?
The IUPAC name of 6-methyl-4H-1,3-dioxin-2-one (CID 69479038) is 6-methyl-4H-1,3-dioxin-2-one.
What is the SMILES notation for 6-methyl-4H-1,3-dioxin-2-one?
The canonical SMILES for 6-methyl-4H-1,3-dioxin-2-one is CC1=CCOC(=O)O1.
What is the InChIKey of 6-methyl-4H-1,3-dioxin-2-one?
The InChIKey is RMORPAWYCJPHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6O3/c1-4-2-3-7-5(6)8-4/h2H,3H2,1H3.
What are the key properties of 6-methyl-4H-1,3-dioxin-2-one?
6-methyl-4H-1,3-dioxin-2-one has a molecular weight of 114.10 g/mol, XLogP of 1.06, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4H-1,3-dioxin-2-one is sourced from PubChem (CID 69479038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).