6-butyl-6-hydroxy-2,2-dimethylpyran-3-one

C11H18O3 — CID 135058375

IUPAC6-butyl-6-hydroxy-2,2-dimethylpyran-3-one
SMILESCCCCC1(O)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C11H18O3/c1-4-5-7-11(13)8-6-9(12)10(2,3)14-11/h6,8,13H,4-5,7H2,1-3H3
InChIKeyFGMKTGABIZCTQX-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.80
Rot. Bonds3

About 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one

6-butyl-6-hydroxy-2,2-dimethylpyran-3-one (PubChem CID 135058375) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one.

Molecular Properties

Compound Name6-butyl-6-hydroxy-2,2-dimethylpyran-3-one
PubChem CID135058375
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name6-butyl-6-hydroxy-2,2-dimethylpyran-3-one
SMILESCCCCC1(O)C=CC(=O)C(C)(C)O1
InChIInChI=1S/C11H18O3/c1-4-5-7-11(13)8-6-9(12)10(2,3)14-11/h6,8,13H,4-5,7H2,1-3H3
InChIKeyFGMKTGABIZCTQX-UHFFFAOYSA-N
XLogP1.80
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-Hydroxy-2,2,6-trimethyl-2H-pyran-3(6H)-one
CID 11126499
2,6-Diethyl-6-hydroxy-2-methylpyran-3-one
CID 134860262
6-Ethyl-6-hydroxy-2,2-dimethylpyran-3-one
CID 135058249
2,2-Diethyl-6-hydroxy-6-methylpyran-3-one
CID 135059633
7-Hydroxy-7-methyl-6-oxaspiro[4.5]dec-8-en-10-one
CID 135075468
6-Hydroxy-2,2-dimethyl-6-propylpyran-3-one
CID 135075746
(7S)-7-hydroxy-7-methyl-6-oxaspiro[4.5]dec-8-en-10-one
CID 162412613
1-Hydroxy-5-methyl-8-oxabicyclo[3.2.1]octa-3,6-dien-2-one
CID 14087803
5-Butyl-1-hydroxy-8-oxabicyclo(3.2.1)octa-3,6-dien-2-one
CID 14087805
6-Hydroxy-6-pent-4-enyl-2-propan-2-ylpyran-3-one
CID 11975682
(2R,6S)-6-hex-5-enyl-6-hydroxy-2-propan-2-ylpyran-3-one
CID 11975719
6-Hydroxy-6-(pent-4-en-1-yl)-2H-pyran-3(6H)-one
CID 12789275

Frequently Asked Questions

What is the IUPAC name of 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one?
The IUPAC name of 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one (CID 135058375) is 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one.
What is the SMILES notation for 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one?
The canonical SMILES for 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one is CCCCC1(O)C=CC(=O)C(C)(C)O1.
What is the InChIKey of 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one?
The InChIKey is FGMKTGABIZCTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-4-5-7-11(13)8-6-9(12)10(2,3)14-11/h6,8,13H,4-5,7H2,1-3H3.
What are the key properties of 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one?
6-butyl-6-hydroxy-2,2-dimethylpyran-3-one has a molecular weight of 198.26 g/mol, XLogP of 1.80, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-6-hydroxy-2,2-dimethylpyran-3-one is sourced from PubChem (CID 135058375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).