4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one

C13H18O4 — CID 54723650

IUPAC4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one
SMILESCCCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C13H18O4/c1-4-6-8(3)11-7-10(15)12(9(14)5-2)13(16)17-11/h7-8,15H,4-6H2,1-3H3
InChIKeyJBXHWCIKXNVJQD-UHFFFAOYSA-N
MW238.28 g/mol
LogP2.84
Rot. Bonds5

About 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one

4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one (PubChem CID 54723650) has the molecular formula C13H18O4 and a molecular weight of 238.28 g/mol. Its IUPAC name is 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one
PubChem CID54723650
Molecular FormulaC13H18O4
Molecular Weight238.28 g/mol
Exact Mass238.12
IUPAC Name4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one
SMILESCCCC(C)c1cc(O)c(C(=O)CC)c(=O)o1
InChIInChI=1S/C13H18O4/c1-4-6-8(3)11-7-10(15)12(9(14)5-2)13(16)17-11/h7-8,15H,4-6H2,1-3H3
InChIKeyJBXHWCIKXNVJQD-UHFFFAOYSA-N
XLogP2.84
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.28
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one?
The IUPAC name of 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one (CID 54723650) is 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one is CCCC(C)c1cc(O)c(C(=O)CC)c(=O)o1.
What is the InChIKey of 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one?
The InChIKey is JBXHWCIKXNVJQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O4/c1-4-6-8(3)11-7-10(15)12(9(14)5-2)13(16)17-11/h7-8,15H,4-6H2,1-3H3.
What are the key properties of 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one?
4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one has a molecular weight of 238.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-pentan-2-yl-3-propanoylpyran-2-one is sourced from PubChem (CID 54723650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).