3-hydroxy-2-nonylpyran-4-one

C14H22O3 — CID 54459719

IUPAC3-hydroxy-2-nonylpyran-4-one
SMILESCCCCCCCCCc1occc(=O)c1O
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h10-11,16H,2-9H2,1H3
InChIKeyXATJQAJRARXWIZ-UHFFFAOYSA-N
MW238.33 g/mol
LogP3.64
Rot. Bonds8

About 3-hydroxy-2-nonylpyran-4-one

3-hydroxy-2-nonylpyran-4-one (PubChem CID 54459719) has the molecular formula C14H22O3 and a molecular weight of 238.33 g/mol. Its IUPAC name is 3-hydroxy-2-nonylpyran-4-one.

Molecular Properties

Compound Name3-hydroxy-2-nonylpyran-4-one
PubChem CID54459719
Molecular FormulaC14H22O3
Molecular Weight238.33 g/mol
Exact Mass238.16
IUPAC Name3-hydroxy-2-nonylpyran-4-one
SMILESCCCCCCCCCc1occc(=O)c1O
InChIInChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h10-11,16H,2-9H2,1H3
InChIKeyXATJQAJRARXWIZ-UHFFFAOYSA-N
XLogP3.64
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.64
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-nonylpyran-4-one?
The IUPAC name of 3-hydroxy-2-nonylpyran-4-one (CID 54459719) is 3-hydroxy-2-nonylpyran-4-one.
What is the SMILES notation for 3-hydroxy-2-nonylpyran-4-one?
The canonical SMILES for 3-hydroxy-2-nonylpyran-4-one is CCCCCCCCCc1occc(=O)c1O.
What is the InChIKey of 3-hydroxy-2-nonylpyran-4-one?
The InChIKey is XATJQAJRARXWIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3/c1-2-3-4-5-6-7-8-9-13-14(16)12(15)10-11-17-13/h10-11,16H,2-9H2,1H3.
What are the key properties of 3-hydroxy-2-nonylpyran-4-one?
3-hydroxy-2-nonylpyran-4-one has a molecular weight of 238.33 g/mol, XLogP of 3.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-nonylpyran-4-one is sourced from PubChem (CID 54459719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).