6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one

C10H14O3 — CID 59223454

IUPAC6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one
SMILESCCCc1oc(CO)cc(=O)c1C
InChIInChI=1S/C10H14O3/c1-3-4-10-7(2)9(12)5-8(6-11)13-10/h5,11H,3-4,6H2,1-2H3
InChIKeyHUNQTZFTGGJHNK-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.39
Rot. Bonds3

About 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one

6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one (PubChem CID 59223454) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one
PubChem CID59223454
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one
SMILESCCCc1oc(CO)cc(=O)c1C
InChIInChI=1S/C10H14O3/c1-3-4-10-7(2)9(12)5-8(6-11)13-10/h5,11H,3-4,6H2,1-2H3
InChIKeyHUNQTZFTGGJHNK-UHFFFAOYSA-N
XLogP1.39
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 ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one?
The IUPAC name of 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one (CID 59223454) is 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one.
What is the SMILES notation for 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one?
The canonical SMILES for 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one is CCCc1oc(CO)cc(=O)c1C.
What is the InChIKey of 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one?
The InChIKey is HUNQTZFTGGJHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-3-4-10-7(2)9(12)5-8(6-11)13-10/h5,11H,3-4,6H2,1-2H3.
What are the key properties of 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one?
6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one has a molecular weight of 182.22 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-3-methyl-2-propylpyran-4-one is sourced from PubChem (CID 59223454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).