4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one

C11H18O3 — CID 101410605

IUPAC4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one
SMILESCCC1=C(CC)C(C)C(C)(O)OC1=O
InChIInChI=1S/C11H18O3/c1-5-8-7(3)11(4,13)14-10(12)9(8)6-2/h7,13H,5-6H2,1-4H3
InChIKeyWQXSSRVZRQBVIG-UHFFFAOYSA-N
MW198.26 g/mol
LogP2.00
Rot. Bonds2

About 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one

4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one (PubChem CID 101410605) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one.

Molecular Properties

Compound Name4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one
PubChem CID101410605
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one
SMILESCCC1=C(CC)C(C)C(C)(O)OC1=O
InChIInChI=1S/C11H18O3/c1-5-8-7(3)11(4,13)14-10(12)9(8)6-2/h7,13H,5-6H2,1-4H3
InChIKeyWQXSSRVZRQBVIG-UHFFFAOYSA-N
XLogP2.00
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-Carveol propionate
CID 177896126
5-butan-2-yl-4-hydroxy-2,2-dimethyl-3H-pyran-6-one
CID 54708853
2,3-Diethyl-4-hydroxy-5-methyl-2,3-dihydropyran-6-one
CID 59928527
2,2-dimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one
CID 135141255
2,2,3-trimethyl-4,5-di(propan-2-yl)-3H-pyran-6-one
CID 135141537
3-Ethyl-7a-hydroxy-6-methyl-4,5,6,7-tetrahydro-1-benzofuran-2-one
CID 142138217
5-Ethyl-4-hydroxy-2-propan-2-yl-2,3-dihydropyran-6-one
CID 69734618

Frequently Asked Questions

What is the IUPAC name of 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one?
The IUPAC name of 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one (CID 101410605) is 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one.
What is the SMILES notation for 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one?
The canonical SMILES for 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one is CCC1=C(CC)C(C)C(C)(O)OC1=O.
What is the InChIKey of 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one?
The InChIKey is WQXSSRVZRQBVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-5-8-7(3)11(4,13)14-10(12)9(8)6-2/h7,13H,5-6H2,1-4H3.
What are the key properties of 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one?
4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one has a molecular weight of 198.26 g/mol, XLogP of 2.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diethyl-2-hydroxy-2,3-dimethyl-3H-pyran-6-one is sourced from PubChem (CID 101410605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).