3-hydroxy-2-pentylpyran-4-one

C10H14O3 — CID 14753417

IUPAC3-hydroxy-2-pentylpyran-4-one
SMILESCCCCCc1occc(=O)c1O
InChIInChI=1S/C10H14O3/c1-2-3-4-5-9-10(12)8(11)6-7-13-9/h6-7,12H,2-5H2,1H3
InChIKeyUDCWRZAOKQSRMA-UHFFFAOYSA-N
MW182.22 g/mol
LogP2.08
Rot. Bonds4

About 3-hydroxy-2-pentylpyran-4-one

3-hydroxy-2-pentylpyran-4-one (PubChem CID 14753417) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is 3-hydroxy-2-pentylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-pentylpyran-4-one
PubChem CID14753417
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name3-hydroxy-2-pentylpyran-4-one
SMILESCCCCCc1occc(=O)c1O
InChIInChI=1S/C10H14O3/c1-2-3-4-5-9-10(12)8(11)6-7-13-9/h6-7,12H,2-5H2,1H3
InChIKeyUDCWRZAOKQSRMA-UHFFFAOYSA-N
XLogP2.08
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-hydroxy-2-pentylpyran-4-one?
The IUPAC name of 3-hydroxy-2-pentylpyran-4-one (CID 14753417) is 3-hydroxy-2-pentylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-pentylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-pentylpyran-4-one is CCCCCc1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-pentylpyran-4-one?
The InChIKey is UDCWRZAOKQSRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O3/c1-2-3-4-5-9-10(12)8(11)6-7-13-9/h6-7,12H,2-5H2,1H3.
What are the key properties of 3-hydroxy-2-pentylpyran-4-one?
3-hydroxy-2-pentylpyran-4-one has a molecular weight of 182.22 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-pentylpyran-4-one is sourced from PubChem (CID 14753417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).