3-pentylpyran-2-one

C10H14O2 — CID 54477340

IUPAC3-pentylpyran-2-one
SMILESCCCCCc1cccoc1=O
InChIInChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h5,7-8H,2-4,6H2,1H3
InChIKeyXMNCVHDCPLYBSD-UHFFFAOYSA-N
MW166.22 g/mol
LogP2.37
Rot. Bonds4

About 3-pentylpyran-2-one

3-pentylpyran-2-one (PubChem CID 54477340) has the molecular formula C10H14O2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-pentylpyran-2-one.

Molecular Properties

Compound Name3-pentylpyran-2-one
PubChem CID54477340
Molecular FormulaC10H14O2
Molecular Weight166.22 g/mol
Exact Mass166.10
IUPAC Name3-pentylpyran-2-one
SMILESCCCCCc1cccoc1=O
InChIInChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h5,7-8H,2-4,6H2,1H3
InChIKeyXMNCVHDCPLYBSD-UHFFFAOYSA-N
XLogP2.37
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentylpyran-2-one?
The IUPAC name of 3-pentylpyran-2-one (CID 54477340) is 3-pentylpyran-2-one.
What is the SMILES notation for 3-pentylpyran-2-one?
The canonical SMILES for 3-pentylpyran-2-one is CCCCCc1cccoc1=O.
What is the InChIKey of 3-pentylpyran-2-one?
The InChIKey is XMNCVHDCPLYBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-12-10(9)11/h5,7-8H,2-4,6H2,1H3.
What are the key properties of 3-pentylpyran-2-one?
3-pentylpyran-2-one has a molecular weight of 166.22 g/mol, XLogP of 2.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentylpyran-2-one is sourced from PubChem (CID 54477340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).