(5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate

C10H14O4 — CID 15917836

IUPAC(5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C10H14O4/c1-6(2)10-8(12)4-5-9(14-10)13-7(3)11/h4-6,9-10H,1-3H3
InChIKeyYPBNDLHVQAACCP-UHFFFAOYSA-N
MW198.22 g/mol
LogP1.06
Rot. Bonds2

About (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate

(5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate (PubChem CID 15917836) has the molecular formula C10H14O4 and a molecular weight of 198.22 g/mol. Its IUPAC name is (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate.

Molecular Properties

Compound Name(5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate
PubChem CID15917836
Molecular FormulaC10H14O4
Molecular Weight198.22 g/mol
Exact Mass198.09
IUPAC Name(5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate
SMILESCC(=O)OC1C=CC(=O)C(C(C)C)O1
InChIInChI=1S/C10H14O4/c1-6(2)10-8(12)4-5-9(14-10)13-7(3)11/h4-6,9-10H,1-3H3
InChIKeyYPBNDLHVQAACCP-UHFFFAOYSA-N
XLogP1.06
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate?
The IUPAC name of (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate (CID 15917836) is (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate.
What is the SMILES notation for (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate?
The canonical SMILES for (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate is CC(=O)OC1C=CC(=O)C(C(C)C)O1.
What is the InChIKey of (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate?
The InChIKey is YPBNDLHVQAACCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O4/c1-6(2)10-8(12)4-5-9(14-10)13-7(3)11/h4-6,9-10H,1-3H3.
What are the key properties of (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate?
(5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate has a molecular weight of 198.22 g/mol, XLogP of 1.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-oxo-6-propan-2-yl-2H-pyran-2-yl) acetate is sourced from PubChem (CID 15917836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).