6,6-diethyl-2-hydroxy-2H-pyran-5-one

C9H14O3 — CID 166445973

IUPAC6,6-diethyl-2-hydroxy-2H-pyran-5-one
SMILESCCC1(CC)OC(O)C=CC1=O
InChIInChI=1S/C9H14O3/c1-3-9(4-2)7(10)5-6-8(11)12-9/h5-6,8,11H,3-4H2,1-2H3
InChIKeyXAWZBQQIDVWJRN-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.02
Rot. Bonds2

About 6,6-diethyl-2-hydroxy-2H-pyran-5-one

6,6-diethyl-2-hydroxy-2H-pyran-5-one (PubChem CID 166445973) has the molecular formula C9H14O3 and a molecular weight of 170.21 g/mol. Its IUPAC name is 6,6-diethyl-2-hydroxy-2H-pyran-5-one.

Molecular Properties

Compound Name6,6-diethyl-2-hydroxy-2H-pyran-5-one
PubChem CID166445973
Molecular FormulaC9H14O3
Molecular Weight170.21 g/mol
Exact Mass170.09
IUPAC Name6,6-diethyl-2-hydroxy-2H-pyran-5-one
SMILESCCC1(CC)OC(O)C=CC1=O
InChIInChI=1S/C9H14O3/c1-3-9(4-2)7(10)5-6-8(11)12-9/h5-6,8,11H,3-4H2,1-2H3
InChIKeyXAWZBQQIDVWJRN-UHFFFAOYSA-N
XLogP1.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Ethyl-6-hydroxy-2H-pyran-3(6H)-one
CID 337011
6-Hydroxy-2,2-dimethyl-2H-pyran-3(6H)-one
CID 13929384
6-Hydroxy-2-methyl-2H-pyran-3(6H)-one
CID 13011787
2-hydroxy-6-propan-2-yl-2H-pyran-5-one
CID 14041217
L-aculose
CID 71407800
2-hydroxy-6-propyl-2H-pyran-5-one
CID 130030816
2-hydroxy-4,6-dimethyl-2H-pyran-5-one
CID 135035537
2-Hydroxy-1,9-dioxaspiro[5.5]undec-3-en-5-one
CID 164038301
Ctk0I7202
CID 11029859
6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
6-Hydroxy-6-methyl-2-propan-2-ylpyran-3-one
CID 11194577
(2R,6S)-6-hydroxy-2-propan-2-yl-6-prop-2-enylpyran-3-one
CID 11975691

Frequently Asked Questions

What is the IUPAC name of 6,6-diethyl-2-hydroxy-2H-pyran-5-one?
The IUPAC name of 6,6-diethyl-2-hydroxy-2H-pyran-5-one (CID 166445973) is 6,6-diethyl-2-hydroxy-2H-pyran-5-one.
What is the SMILES notation for 6,6-diethyl-2-hydroxy-2H-pyran-5-one?
The canonical SMILES for 6,6-diethyl-2-hydroxy-2H-pyran-5-one is CCC1(CC)OC(O)C=CC1=O.
What is the InChIKey of 6,6-diethyl-2-hydroxy-2H-pyran-5-one?
The InChIKey is XAWZBQQIDVWJRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3/c1-3-9(4-2)7(10)5-6-8(11)12-9/h5-6,8,11H,3-4H2,1-2H3.
What are the key properties of 6,6-diethyl-2-hydroxy-2H-pyran-5-one?
6,6-diethyl-2-hydroxy-2H-pyran-5-one has a molecular weight of 170.21 g/mol, XLogP of 1.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diethyl-2-hydroxy-2H-pyran-5-one is sourced from PubChem (CID 166445973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).