3,5-dibutyl-4-hydroxy-6-methylpyran-2-one

C14H22O3 — CID 54694049

IUPAC3,5-dibutyl-4-hydroxy-6-methylpyran-2-one
SMILESCCCCc1c(C)oc(=O)c(CCCC)c1O
InChIInChI=1S/C14H22O3/c1-4-6-8-11-10(3)17-14(16)12(13(11)15)9-7-5-2/h15H,4-9H2,1-3H3
InChIKeyMFSWAYMHEVPKDU-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.34
Rot. Bonds6

About 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one

3,5-dibutyl-4-hydroxy-6-methylpyran-2-one (PubChem CID 54694049) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one.

Molecular Properties

Compound Name3,5-dibutyl-4-hydroxy-6-methylpyran-2-one
PubChem CID54694049
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3,5-dibutyl-4-hydroxy-6-methylpyran-2-one
SMILESCCCCc1c(C)oc(=O)c(CCCC)c1O
InChIInChI=1S/C14H22O3/c1-4-6-8-11-10(3)17-14(16)12(13(11)15)9-7-5-2/h15H,4-9H2,1-3H3
InChIKeyMFSWAYMHEVPKDU-UHFFFAOYSA-N
XLogP3.34
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Sch 419560
CID 54710733
3-Hexyl-6-pentyl-4-hydroxyl-2h-pyran-2-one
CID 54678993
3-Butyryl-4-hydroxy-6-propyl-2H-pyran-2-one
CID 54715325
3,3'-Methylenebis[4-hydroxy-5,6-dimethyl-2H-pyran-2-one]
CID 54697221
3-Decyl-4-hydroxy-6-methylpyran-2-one
CID 86101794
3,5-bis(butyryl)-4,6-dihydroxy-2H-pyran-2-one
CID 135721855
[3,5-Dibutyl-2-oxo-6-(2-oxopropyl)pyran-4-yl] acetate
CID 23276168
[3,5-Dibutyl-2-(2-hydroxypropyl)-6-oxopyran-4-yl] acetate
CID 23276182
3,5-Dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
CID 54694053
4-Hydroxy-6-methyl-3-octylpyran-2-one
CID 100935594
Setosphapyrone C
CID 129884982
3-Heptyl-6-hexyl-4-hydroxypyran-2-one
CID 137632123

Frequently Asked Questions

What is the IUPAC name of 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one?
The IUPAC name of 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one (CID 54694049) is 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one.
What is the SMILES notation for 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one?
The canonical SMILES for 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one is CCCCc1c(C)oc(=O)c(CCCC)c1O.
What is the InChIKey of 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one?
The InChIKey is MFSWAYMHEVPKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-4-6-8-11-10(3)17-14(16)12(13(11)15)9-7-5-2/h15H,4-9H2,1-3H3.
What are the key properties of 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one?
3,5-dibutyl-4-hydroxy-6-methylpyran-2-one has a molecular weight of 238.33 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibutyl-4-hydroxy-6-methylpyran-2-one is sourced from PubChem (CID 54694049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).