3,5-diethylpyran-4-one

C9H12O2 — CID 21354362

IUPAC3,5-diethylpyran-4-one
SMILESCCc1cocc(CC)c1=O
InChIInChI=1S/C9H12O2/c1-3-7-5-11-6-8(4-2)9(7)10/h5-6H,3-4H2,1-2H3
InChIKeyPRHOGKSNYKBPDR-UHFFFAOYSA-N
MW152.19 g/mol
LogP1.76
Rot. Bonds2

About 3,5-diethylpyran-4-one

3,5-diethylpyran-4-one (PubChem CID 21354362) has the molecular formula C9H12O2 and a molecular weight of 152.19 g/mol. Its IUPAC name is 3,5-diethylpyran-4-one.

Molecular Properties

Compound Name3,5-diethylpyran-4-one
PubChem CID21354362
Molecular FormulaC9H12O2
Molecular Weight152.19 g/mol
Exact Mass152.08
IUPAC Name3,5-diethylpyran-4-one
SMILESCCc1cocc(CC)c1=O
InChIInChI=1S/C9H12O2/c1-3-7-5-11-6-8(4-2)9(7)10/h5-6H,3-4H2,1-2H3
InChIKeyPRHOGKSNYKBPDR-UHFFFAOYSA-N
XLogP1.76
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.19
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethylpyran-4-one?
The IUPAC name of 3,5-diethylpyran-4-one (CID 21354362) is 3,5-diethylpyran-4-one.
What is the SMILES notation for 3,5-diethylpyran-4-one?
The canonical SMILES for 3,5-diethylpyran-4-one is CCc1cocc(CC)c1=O.
What is the InChIKey of 3,5-diethylpyran-4-one?
The InChIKey is PRHOGKSNYKBPDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2/c1-3-7-5-11-6-8(4-2)9(7)10/h5-6H,3-4H2,1-2H3.
What are the key properties of 3,5-diethylpyran-4-one?
3,5-diethylpyran-4-one has a molecular weight of 152.19 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethylpyran-4-one is sourced from PubChem (CID 21354362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).