4-hydroxy-3-nonanoyl-6-octylpyran-2-one

C22H36O4 — CID 54737457

IUPAC4-hydroxy-3-nonanoyl-6-octylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(O)cc(CCCCCCCC)oc1=O
InChIInChI=1S/C22H36O4/c1-3-5-7-9-11-13-15-18-17-20(24)21(22(25)26-18)19(23)16-14-12-10-8-6-4-2/h17,24H,3-16H2,1-2H3
InChIKeyNLATVPVYSKNDRM-UHFFFAOYSA-N
MW364.53 g/mol
LogP6.18
Rot. Bonds15

About 4-hydroxy-3-nonanoyl-6-octylpyran-2-one

4-hydroxy-3-nonanoyl-6-octylpyran-2-one (PubChem CID 54737457) has the molecular formula C22H36O4 and a molecular weight of 364.53 g/mol. Its IUPAC name is 4-hydroxy-3-nonanoyl-6-octylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-nonanoyl-6-octylpyran-2-one
PubChem CID54737457
Molecular FormulaC22H36O4
Molecular Weight364.53 g/mol
Exact Mass364.26
IUPAC Name4-hydroxy-3-nonanoyl-6-octylpyran-2-one
SMILESCCCCCCCCC(=O)c1c(O)cc(CCCCCCCC)oc1=O
InChIInChI=1S/C22H36O4/c1-3-5-7-9-11-13-15-18-17-20(24)21(22(25)26-18)19(23)16-14-12-10-8-6-4-2/h17,24H,3-16H2,1-2H3
InChIKeyNLATVPVYSKNDRM-UHFFFAOYSA-N
XLogP6.18
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.53
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-hydroxy-3-nonanoyl-6-octylpyran-2-one?
The IUPAC name of 4-hydroxy-3-nonanoyl-6-octylpyran-2-one (CID 54737457) is 4-hydroxy-3-nonanoyl-6-octylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-nonanoyl-6-octylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-nonanoyl-6-octylpyran-2-one is CCCCCCCCC(=O)c1c(O)cc(CCCCCCCC)oc1=O.
What is the InChIKey of 4-hydroxy-3-nonanoyl-6-octylpyran-2-one?
The InChIKey is NLATVPVYSKNDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36O4/c1-3-5-7-9-11-13-15-18-17-20(24)21(22(25)26-18)19(23)16-14-12-10-8-6-4-2/h17,24H,3-16H2,1-2H3.
What are the key properties of 4-hydroxy-3-nonanoyl-6-octylpyran-2-one?
4-hydroxy-3-nonanoyl-6-octylpyran-2-one has a molecular weight of 364.53 g/mol, XLogP of 6.18, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-nonanoyl-6-octylpyran-2-one is sourced from PubChem (CID 54737457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).