3-acetyl-2-propylpyran-4-one

C10H12O3 — CID 88984371

IUPAC3-acetyl-2-propylpyran-4-one
SMILESCCCc1occc(=O)c1C(C)=O
InChIInChI=1S/C10H12O3/c1-3-4-9-10(7(2)11)8(12)5-6-13-9/h5-6H,3-4H2,1-2H3
InChIKeyUUUXJDMCYGQUBH-UHFFFAOYSA-N
MW180.20 g/mol
LogP1.79
Rot. Bonds3

About 3-acetyl-2-propylpyran-4-one

3-acetyl-2-propylpyran-4-one (PubChem CID 88984371) has the molecular formula C10H12O3 and a molecular weight of 180.20 g/mol. Its IUPAC name is 3-acetyl-2-propylpyran-4-one.

Molecular Properties

Compound Name3-acetyl-2-propylpyran-4-one
PubChem CID88984371
Molecular FormulaC10H12O3
Molecular Weight180.20 g/mol
Exact Mass180.08
IUPAC Name3-acetyl-2-propylpyran-4-one
SMILESCCCc1occc(=O)c1C(C)=O
InChIInChI=1S/C10H12O3/c1-3-4-9-10(7(2)11)8(12)5-6-13-9/h5-6H,3-4H2,1-2H3
InChIKeyUUUXJDMCYGQUBH-UHFFFAOYSA-N
XLogP1.79
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.20
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-acetyl-2-propylpyran-4-one?
The IUPAC name of 3-acetyl-2-propylpyran-4-one (CID 88984371) is 3-acetyl-2-propylpyran-4-one.
What is the SMILES notation for 3-acetyl-2-propylpyran-4-one?
The canonical SMILES for 3-acetyl-2-propylpyran-4-one is CCCc1occc(=O)c1C(C)=O.
What is the InChIKey of 3-acetyl-2-propylpyran-4-one?
The InChIKey is UUUXJDMCYGQUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12O3/c1-3-4-9-10(7(2)11)8(12)5-6-13-9/h5-6H,3-4H2,1-2H3.
What are the key properties of 3-acetyl-2-propylpyran-4-one?
3-acetyl-2-propylpyran-4-one has a molecular weight of 180.20 g/mol, XLogP of 1.79, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-2-propylpyran-4-one is sourced from PubChem (CID 88984371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).