3-ethoxy-6,6-dimethyl-2H-pyran-5-one

C9H14O3 — CID 91623083

IUPAC3-ethoxy-6,6-dimethyl-2H-pyran-5-one
SMILESCCOC1=CC(=O)C(C)(C)OC1
InChIInChI=1S/C9H14O3/c1-4-11-7-5-8(10)9(2,3)12-6-7/h5H,4,6H2,1-3H3
InChIKeyRXTXDYUHZSADJW-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.28
Rot. Bonds2

About 3-ethoxy-6,6-dimethyl-2H-pyran-5-one

3-ethoxy-6,6-dimethyl-2H-pyran-5-one (PubChem CID 91623083) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 3-ethoxy-6,6-dimethyl-2H-pyran-5-one.

Molecular Properties

Compound Name3-ethoxy-6,6-dimethyl-2H-pyran-5-one
PubChem CID91623083
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name3-ethoxy-6,6-dimethyl-2H-pyran-5-one
SMILESCCOC1=CC(=O)C(C)(C)OC1
InChIInChI=1S/C9H14O3/c1-4-11-7-5-8(10)9(2,3)12-6-7/h5H,4,6H2,1-3H3
InChIKeyRXTXDYUHZSADJW-UHFFFAOYSA-N
XLogP1.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Methoxy-2-(methoxymethyl)-4-pyranone
CID 3252046
5-ethoxy-2H-Pyran-3(6H)-one
CID 18000942
3-ethoxy-2-methyl-2H-pyran-5-one
CID 18000973
5-ethoxy-2-methyl-2H-pyran-3(6H)-one
CID 18001005
3-methoxy-2H-pyran-5-one
CID 53982609
6,6-dimethyl-2H-pyran-5-one
CID 57044362
CID 57851774
CID 57851774
CID 57851781
CID 57851781
CID 57851853
CID 57851853
CID 57851893
CID 57851893
2-(Methoxymethyl)-3,6-dimethylpyran-4-one
CID 57978409
ethyl (3Z)-3-(5,5-dimethyl-1,4-dioxan-2-ylidene)-2-oxopropanoate
CID 67235709

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-6,6-dimethyl-2H-pyran-5-one?
The IUPAC name of 3-ethoxy-6,6-dimethyl-2H-pyran-5-one (CID 91623083) is 3-ethoxy-6,6-dimethyl-2H-pyran-5-one.
What is the SMILES notation for 3-ethoxy-6,6-dimethyl-2H-pyran-5-one?
The canonical SMILES for 3-ethoxy-6,6-dimethyl-2H-pyran-5-one is CCOC1=CC(=O)C(C)(C)OC1.
What is the InChIKey of 3-ethoxy-6,6-dimethyl-2H-pyran-5-one?
The InChIKey is RXTXDYUHZSADJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-4-11-7-5-8(10)9(2,3)12-6-7/h5H,4,6H2,1-3H3.
What are the key properties of 3-ethoxy-6,6-dimethyl-2H-pyran-5-one?
3-ethoxy-6,6-dimethyl-2H-pyran-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-6,6-dimethyl-2H-pyran-5-one is sourced from PubChem (CID 91623083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).