methyl 2-(4-methyl-6-oxopyran-2-yl)acetate

C9H10O4 — CID 21149527

IUPACmethyl 2-(4-methyl-6-oxopyran-2-yl)acetate
SMILESCOC(=O)Cc1cc(C)cc(=O)o1
InChIInChI=1S/C9H10O4/c1-6-3-7(5-8(10)12-2)13-9(11)4-6/h3-4H,5H2,1-2H3
InChIKeySPTMYNISHYLZOQ-UHFFFAOYSA-N
MW182.17 g/mol
LogP0.66
Rot. Bonds2

About methyl 2-(4-methyl-6-oxopyran-2-yl)acetate

methyl 2-(4-methyl-6-oxopyran-2-yl)acetate (PubChem CID 21149527) has the molecular formula C9H10O4 and a molecular weight of 182.17 g/mol. Its IUPAC name is methyl 2-(4-methyl-6-oxopyran-2-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-methyl-6-oxopyran-2-yl)acetate
PubChem CID21149527
Molecular FormulaC9H10O4
Molecular Weight182.17 g/mol
Exact Mass182.06
IUPAC Namemethyl 2-(4-methyl-6-oxopyran-2-yl)acetate
SMILESCOC(=O)Cc1cc(C)cc(=O)o1
InChIInChI=1S/C9H10O4/c1-6-3-7(5-8(10)12-2)13-9(11)4-6/h3-4H,5H2,1-2H3
InChIKeySPTMYNISHYLZOQ-UHFFFAOYSA-N
XLogP0.66
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-methyl-6-oxopyran-2-yl)acetate?
The IUPAC name of methyl 2-(4-methyl-6-oxopyran-2-yl)acetate (CID 21149527) is methyl 2-(4-methyl-6-oxopyran-2-yl)acetate.
What is the SMILES notation for methyl 2-(4-methyl-6-oxopyran-2-yl)acetate?
The canonical SMILES for methyl 2-(4-methyl-6-oxopyran-2-yl)acetate is COC(=O)Cc1cc(C)cc(=O)o1.
What is the InChIKey of methyl 2-(4-methyl-6-oxopyran-2-yl)acetate?
The InChIKey is SPTMYNISHYLZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O4/c1-6-3-7(5-8(10)12-2)13-9(11)4-6/h3-4H,5H2,1-2H3.
What are the key properties of methyl 2-(4-methyl-6-oxopyran-2-yl)acetate?
methyl 2-(4-methyl-6-oxopyran-2-yl)acetate has a molecular weight of 182.17 g/mol, XLogP of 0.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-methyl-6-oxopyran-2-yl)acetate is sourced from PubChem (CID 21149527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).