(6-methyl-2-oxopyran-3-yl) acetate

C8H8O4 — CID 123886346

IUPAC(6-methyl-2-oxopyran-3-yl) acetate
SMILESCC(=O)Oc1ccc(C)oc1=O
InChIInChI=1S/C8H8O4/c1-5-3-4-7(8(10)11-5)12-6(2)9/h3-4H,1-2H3
InChIKeyIMHGUSBNXJUHNP-UHFFFAOYSA-N
MW168.15 g/mol
LogP0.87
Rot. Bonds1

About (6-methyl-2-oxopyran-3-yl) acetate

(6-methyl-2-oxopyran-3-yl) acetate (PubChem CID 123886346) has the molecular formula C8H8O4 and a molecular weight of 168.15 g/mol. Its IUPAC name is (6-methyl-2-oxopyran-3-yl) acetate.

Molecular Properties

Compound Name(6-methyl-2-oxopyran-3-yl) acetate
PubChem CID123886346
Molecular FormulaC8H8O4
Molecular Weight168.15 g/mol
Exact Mass168.04
IUPAC Name(6-methyl-2-oxopyran-3-yl) acetate
SMILESCC(=O)Oc1ccc(C)oc1=O
InChIInChI=1S/C8H8O4/c1-5-3-4-7(8(10)11-5)12-6(2)9/h3-4H,1-2H3
InChIKeyIMHGUSBNXJUHNP-UHFFFAOYSA-N
XLogP0.87
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.15
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5-acetyl-2-methylfuran-3-yl) acetate
CID 174700084
(6-methyl-4-oxopyran-3-yl) acetate
CID 46897088
3-benzoyl-6-methylpyran-2-one
CID 86099445
(4-acetyloxyfuran-3-yl) acetate
CID 159892676
(6-acetyloxy-5-methyl-9-oxoxanthen-2-yl) acetate
CID 71397936
(2,4-dimethoxy-3-methylphenyl) acetate
CID 10899866
(4-amino-7-oxocyclohepta-1,3,5-trien-1-yl) acetate
CID 71339719
carbonic acid;(2-oxochromen-3-yl) acetate
CID 87637684
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200
(6-ethyl-3-methyl-2-oxopyran-4-yl) acetate
CID 86101476
(3-acetyl-4-acetyloxyphenyl) acetate
CID 12746015
(7-amino-2-oxochromen-3-yl) acetate
CID 141051304

Frequently Asked Questions

What is the IUPAC name of (6-methyl-2-oxopyran-3-yl) acetate?
The IUPAC name of (6-methyl-2-oxopyran-3-yl) acetate (CID 123886346) is (6-methyl-2-oxopyran-3-yl) acetate.
What is the SMILES notation for (6-methyl-2-oxopyran-3-yl) acetate?
The canonical SMILES for (6-methyl-2-oxopyran-3-yl) acetate is CC(=O)Oc1ccc(C)oc1=O.
What is the InChIKey of (6-methyl-2-oxopyran-3-yl) acetate?
The InChIKey is IMHGUSBNXJUHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4/c1-5-3-4-7(8(10)11-5)12-6(2)9/h3-4H,1-2H3.
What are the key properties of (6-methyl-2-oxopyran-3-yl) acetate?
(6-methyl-2-oxopyran-3-yl) acetate has a molecular weight of 168.15 g/mol, XLogP of 0.87, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-2-oxopyran-3-yl) acetate is sourced from PubChem (CID 123886346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).