(2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate

C9H12O4 — CID 14340366

IUPAC(2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate
SMILESCC(=O)OC1=C(C)C(=O)OC(C)C1
InChIInChI=1S/C9H12O4/c1-5-4-8(13-7(3)10)6(2)9(11)12-5/h5H,4H2,1-3H3
InChIKeyXGXPWPIVYFOKIH-UHFFFAOYSA-N
MW184.19 g/mol
LogP1.16
Rot. Bonds1

About (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate

(2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate (PubChem CID 14340366) has the molecular formula C9H12O4 and a molecular weight of 184.19 g/mol. Its IUPAC name is (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate.

Molecular Properties

Compound Name(2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate
PubChem CID14340366
Molecular FormulaC9H12O4
Molecular Weight184.19 g/mol
Exact Mass184.07
IUPAC Name(2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate
SMILESCC(=O)OC1=C(C)C(=O)OC(C)C1
InChIInChI=1S/C9H12O4/c1-5-4-8(13-7(3)10)6(2)9(11)12-5/h5H,4H2,1-3H3
InChIKeyXGXPWPIVYFOKIH-UHFFFAOYSA-N
XLogP1.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate?
The IUPAC name of (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate (CID 14340366) is (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate.
What is the SMILES notation for (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate?
The canonical SMILES for (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate is CC(=O)OC1=C(C)C(=O)OC(C)C1.
What is the InChIKey of (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate?
The InChIKey is XGXPWPIVYFOKIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O4/c1-5-4-8(13-7(3)10)6(2)9(11)12-5/h5H,4H2,1-3H3.
What are the key properties of (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate?
(2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate has a molecular weight of 184.19 g/mol, XLogP of 1.16, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethyl-6-oxo-2,3-dihydropyran-4-yl) acetate is sourced from PubChem (CID 14340366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).