3,5-di(butanoyl)-4,6-dihydroxypyran-2-one

C13H16O6 — CID 135721855

IUPAC3,5-di(butanoyl)-4,6-dihydroxypyran-2-one
SMILESCCCC(=O)c1c(O)oc(=O)c(C(=O)CCC)c1O
InChIInChI=1S/C13H16O6/c1-3-5-7(14)9-11(16)10(8(15)6-4-2)13(18)19-12(9)17/h16-17H,3-6H2,1-2H3
InChIKeyPXKADBRKCOYXLP-UHFFFAOYSA-N
MW268.26 g/mol
LogP2.02
Rot. Bonds6

About 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one

3,5-di(butanoyl)-4,6-dihydroxypyran-2-one (PubChem CID 135721855) has the molecular formula C13H16O6 and a molecular weight of 268.26 g/mol. Its IUPAC name is 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one.

Molecular Properties

Compound Name3,5-di(butanoyl)-4,6-dihydroxypyran-2-one
PubChem CID135721855
Molecular FormulaC13H16O6
Molecular Weight268.26 g/mol
Exact Mass268.09
IUPAC Name3,5-di(butanoyl)-4,6-dihydroxypyran-2-one
SMILESCCCC(=O)c1c(O)oc(=O)c(C(=O)CCC)c1O
InChIInChI=1S/C13H16O6/c1-3-5-7(14)9-11(16)10(8(15)6-4-2)13(18)19-12(9)17/h16-17H,3-6H2,1-2H3
InChIKeyPXKADBRKCOYXLP-UHFFFAOYSA-N
XLogP2.02
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.26
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-Hydroxy-6-methyl-3-(1-oxobutyl)-2H-pyran-2-one
CID 54684273
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
Micropyrone
CID 54682570
3,5-Diacetyl-2,6-dihydroxy-4h-pyran-4-one
CID 135465969
6-Butyl-4-hydroxy-3-pentanoylpyran-2-one
CID 54710017
8-(4-Hydroxy-6-methyl-2-oxopyran-3-yl)-8-oxooctanoic acid
CID 71527239
3,5-Di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
3,5-bis(propionyl)-4,6-dihydroxy-2H-pyran-2-one
CID 135721853
3,5-Di(hexanoyl)-4,6-dihydroxypyran-2-one
CID 135721854
3,5-bis(valeryl)-4,6-dihydroxy-2H-pyran-2-one
CID 135736212
[3,5-Dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate
CID 23276168
3,5-Dibutyl-4-hydroxy-6-methylpyran-2-one
CID 54694049

Frequently Asked Questions

What is the IUPAC name of 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one?
The IUPAC name of 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one (CID 135721855) is 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one.
What is the SMILES notation for 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one?
The canonical SMILES for 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one is CCCC(=O)c1c(O)oc(=O)c(C(=O)CCC)c1O.
What is the InChIKey of 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one?
The InChIKey is PXKADBRKCOYXLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O6/c1-3-5-7(14)9-11(16)10(8(15)6-4-2)13(18)19-12(9)17/h16-17H,3-6H2,1-2H3.
What are the key properties of 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one?
3,5-di(butanoyl)-4,6-dihydroxypyran-2-one has a molecular weight of 268.26 g/mol, XLogP of 2.02, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-di(butanoyl)-4,6-dihydroxypyran-2-one is sourced from PubChem (CID 135721855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).