(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate

C11H16O5 — CID 12927645

IUPAC(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate
SMILESCCOC1=CC(C)(C)C(OC(C)=O)OC1=O
InChIInChI=1S/C11H16O5/c1-5-14-8-6-11(3,4)10(15-7(2)12)16-9(8)13/h6,10H,5H2,1-4H3
InChIKeyLDOCQTBQQNKAPK-UHFFFAOYSA-N
MW228.24 g/mol
LogP1.38
Rot. Bonds3

About (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate

(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate (PubChem CID 12927645) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate.

Molecular Properties

Compound Name(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate
PubChem CID12927645
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate
SMILESCCOC1=CC(C)(C)C(OC(C)=O)OC1=O
InChIInChI=1S/C11H16O5/c1-5-14-8-6-11(3,4)10(15-7(2)12)16-9(8)13/h6,10H,5H2,1-4H3
InChIKeyLDOCQTBQQNKAPK-UHFFFAOYSA-N
XLogP1.38
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate?
The IUPAC name of (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate (CID 12927645) is (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate.
What is the SMILES notation for (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate?
The canonical SMILES for (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate is CCOC1=CC(C)(C)C(OC(C)=O)OC1=O.
What is the InChIKey of (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate?
The InChIKey is LDOCQTBQQNKAPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O5/c1-5-14-8-6-11(3,4)10(15-7(2)12)16-9(8)13/h6,10H,5H2,1-4H3.
What are the key properties of (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate?
(5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate has a molecular weight of 228.24 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethoxy-3,3-dimethyl-6-oxo-2H-pyran-2-yl) acetate is sourced from PubChem (CID 12927645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).