6-butyl-4-hydroxy-3-pentanoylpyran-2-one

C14H20O4 — CID 54710017

IUPAC6-butyl-4-hydroxy-3-pentanoylpyran-2-one
SMILESCCCCC(=O)c1c(O)cc(CCCC)oc1=O
InChIInChI=1S/C14H20O4/c1-3-5-7-10-9-12(16)13(14(17)18-10)11(15)8-6-4-2/h9,16H,3-8H2,1-2H3
InChIKeyQILWDLWIZNLOQY-UHFFFAOYSA-N
MW252.31 g/mol
LogP3.06
Rot. Bonds7

About 6-butyl-4-hydroxy-3-pentanoylpyran-2-one

6-butyl-4-hydroxy-3-pentanoylpyran-2-one (PubChem CID 54710017) has the molecular formula C14H20O4 and a molecular weight of 252.31 g/mol. Its IUPAC name is 6-butyl-4-hydroxy-3-pentanoylpyran-2-one.

Molecular Properties

Compound Name6-butyl-4-hydroxy-3-pentanoylpyran-2-one
PubChem CID54710017
Molecular FormulaC14H20O4
Molecular Weight252.31 g/mol
Exact Mass252.14
IUPAC Name6-butyl-4-hydroxy-3-pentanoylpyran-2-one
SMILESCCCCC(=O)c1c(O)cc(CCCC)oc1=O
InChIInChI=1S/C14H20O4/c1-3-5-7-10-9-12(16)13(14(17)18-10)11(15)8-6-4-2/h9,16H,3-8H2,1-2H3
InChIKeyQILWDLWIZNLOQY-UHFFFAOYSA-N
XLogP3.06
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-butyl-4-hydroxy-3-pentanoylpyran-2-one?
The IUPAC name of 6-butyl-4-hydroxy-3-pentanoylpyran-2-one (CID 54710017) is 6-butyl-4-hydroxy-3-pentanoylpyran-2-one.
What is the SMILES notation for 6-butyl-4-hydroxy-3-pentanoylpyran-2-one?
The canonical SMILES for 6-butyl-4-hydroxy-3-pentanoylpyran-2-one is CCCCC(=O)c1c(O)cc(CCCC)oc1=O.
What is the InChIKey of 6-butyl-4-hydroxy-3-pentanoylpyran-2-one?
The InChIKey is QILWDLWIZNLOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20O4/c1-3-5-7-10-9-12(16)13(14(17)18-10)11(15)8-6-4-2/h9,16H,3-8H2,1-2H3.
What are the key properties of 6-butyl-4-hydroxy-3-pentanoylpyran-2-one?
6-butyl-4-hydroxy-3-pentanoylpyran-2-one has a molecular weight of 252.31 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-4-hydroxy-3-pentanoylpyran-2-one is sourced from PubChem (CID 54710017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).