(4-oxopyran-3-yl) acetate

C7H6O4 — CID 12514406

IUPAC(4-oxopyran-3-yl) acetate
SMILESCC(=O)Oc1coccc1=O
InChIInChI=1S/C7H6O4/c1-5(8)11-7-4-10-3-2-6(7)9/h2-4H,1H3
InChIKeyNKYARAOVPUQRSF-UHFFFAOYSA-N
MW154.12 g/mol
LogP0.57
Rot. Bonds1

About (4-oxopyran-3-yl) acetate

(4-oxopyran-3-yl) acetate (PubChem CID 12514406) has the molecular formula C7H6O4 and a molecular weight of 154.12 g/mol. Its IUPAC name is (4-oxopyran-3-yl) acetate.

Molecular Properties

Compound Name(4-oxopyran-3-yl) acetate
PubChem CID12514406
Molecular FormulaC7H6O4
Molecular Weight154.12 g/mol
Exact Mass154.03
IUPAC Name(4-oxopyran-3-yl) acetate
SMILESCC(=O)Oc1coccc1=O
InChIInChI=1S/C7H6O4/c1-5(8)11-7-4-10-3-2-6(7)9/h2-4H,1H3
InChIKeyNKYARAOVPUQRSF-UHFFFAOYSA-N
XLogP0.57
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.12
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-oxopyran-3-yl) acetate?
The IUPAC name of (4-oxopyran-3-yl) acetate (CID 12514406) is (4-oxopyran-3-yl) acetate.
What is the SMILES notation for (4-oxopyran-3-yl) acetate?
The canonical SMILES for (4-oxopyran-3-yl) acetate is CC(=O)Oc1coccc1=O.
What is the InChIKey of (4-oxopyran-3-yl) acetate?
The InChIKey is NKYARAOVPUQRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6O4/c1-5(8)11-7-4-10-3-2-6(7)9/h2-4H,1H3.
What are the key properties of (4-oxopyran-3-yl) acetate?
(4-oxopyran-3-yl) acetate has a molecular weight of 154.12 g/mol, XLogP of 0.57, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyran-3-yl) acetate is sourced from PubChem (CID 12514406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).