3-hydroxy-5-(3-methylbutyl)pyran-4-one

C10H14O3 — CID 143080052

IUPAC3-hydroxy-5-(3-methylbutyl)pyran-4-one
SMILESCC(C)CCc1cocc(O)c1=O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-8-5-13-6-9(11)10(8)12/h5-7,11H,3-4H2,1-2H3
InChIKeyCSYQGUYVAHSSNI-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.93
Rot. Bonds3

About 3-hydroxy-5-(3-methylbutyl)pyran-4-one

3-hydroxy-5-(3-methylbutyl)pyran-4-one (PubChem CID 143080052) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-5-(3-methylbutyl)pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-(3-methylbutyl)pyran-4-one
PubChem CID143080052
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-5-(3-methylbutyl)pyran-4-one
SMILESCC(C)CCc1cocc(O)c1=O
InChIInChI=1S/C10H14O3/c1-7(2)3-4-8-5-13-6-9(11)10(8)12/h5-7,11H,3-4H2,1-2H3
InChIKeyCSYQGUYVAHSSNI-UHFFFAOYSA-N
XLogP1.93
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-Hydroxy-5-propan-2-ylpyran-4-one
CID 59798369
3-Hydroxy-5-pent-4-yn-2-ylpyran-4-one
CID 118187698
3-hydroxy-5-[(2S)-pent-4-yn-2-yl]pyran-4-one
CID 118187721
3-hydroxy-5-[(2R)-pent-4-yn-2-yl]pyran-4-one
CID 118187745
3-(2,2-Dimethylpentyl)-5-hydroxypyran-4-one
CID 141053071
3-(2,2-Dimethylbutyl)-5-hydroxypyran-4-one
CID 143079893
3-Butan-2-yl-5-hydroxypyran-4-one
CID 144512940
[5-(3-Methylbutan-2-yl)-4-oxopyran-3-yl]oxidanium
CID 147940226
3-(2,2-Dimethylpropyl)-5-hydroxypyran-4-one
CID 148455466
(4-Oxo-5-propan-2-ylpyran-3-yl)oxidanium
CID 148767648
3-Hydroxy-5-propylpyran-4-one
CID 171625722
1-(3,4-dihydro-2H-pyran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446057

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-(3-methylbutyl)pyran-4-one?
The IUPAC name of 3-hydroxy-5-(3-methylbutyl)pyran-4-one (CID 143080052) is 3-hydroxy-5-(3-methylbutyl)pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-(3-methylbutyl)pyran-4-one?
The canonical SMILES for 3-hydroxy-5-(3-methylbutyl)pyran-4-one is CC(C)CCc1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-(3-methylbutyl)pyran-4-one?
The InChIKey is CSYQGUYVAHSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-7(2)3-4-8-5-13-6-9(11)10(8)12/h5-7,11H,3-4H2,1-2H3.
What are the key properties of 3-hydroxy-5-(3-methylbutyl)pyran-4-one?
3-hydroxy-5-(3-methylbutyl)pyran-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-(3-methylbutyl)pyran-4-one is sourced from PubChem (CID 143080052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).