3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one

C28H48O4 — CID 54738266

IUPAC3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one
SMILESCCCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCCCC)oc1=O
InChIInChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-24-23-26(30)27(28(31)32-24)25(29)22-20-18-16-14-12-10-8-6-4-2/h23,30H,3-22H2,1-2H3
InChIKeyJIGTZBQPVRSJJE-UHFFFAOYSA-N
MW448.69 g/mol
LogP8.52
Rot. Bonds21

About 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one

3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one (PubChem CID 54738266) has the molecular formula C28H48O4 and a molecular weight of 448.69 g/mol. Its IUPAC name is 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one.

Molecular Properties

Compound Name3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one
PubChem CID54738266
Molecular FormulaC28H48O4
Molecular Weight448.69 g/mol
Exact Mass448.36
IUPAC Name3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one
SMILESCCCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCCCC)oc1=O
InChIInChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-24-23-26(30)27(28(31)32-24)25(29)22-20-18-16-14-12-10-8-6-4-2/h23,30H,3-22H2,1-2H3
InChIKeyJIGTZBQPVRSJJE-UHFFFAOYSA-N
XLogP8.52
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.69
LogP ≤ 58.52
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 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one?
The IUPAC name of 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one (CID 54738266) is 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one.
What is the SMILES notation for 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one?
The canonical SMILES for 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one is CCCCCCCCCCCC(=O)c1c(O)cc(CCCCCCCCCCC)oc1=O.
What is the InChIKey of 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one?
The InChIKey is JIGTZBQPVRSJJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48O4/c1-3-5-7-9-11-13-15-17-19-21-24-23-26(30)27(28(31)32-24)25(29)22-20-18-16-14-12-10-8-6-4-2/h23,30H,3-22H2,1-2H3.
What are the key properties of 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one?
3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one has a molecular weight of 448.69 g/mol, XLogP of 8.52, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-dodecanoyl-4-hydroxy-6-undecylpyran-2-one is sourced from PubChem (CID 54738266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).