6-undecylpyran-2,5-dione

C16H26O3 — CID 14827360

IUPAC6-undecylpyran-2,5-dione
SMILESCCCCCCCCCCCC1OC(=O)C=CC1=O
InChIInChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-14(17)12-13-16(18)19-15/h12-13,15H,2-11H2,1H3
InChIKeyJPVKIMCKVZLEDA-UHFFFAOYSA-N
MW266.38 g/mol
LogP3.96
Rot. Bonds10

About 6-undecylpyran-2,5-dione

6-undecylpyran-2,5-dione (PubChem CID 14827360) has the molecular formula C16H26O3 and a molecular weight of 266.38 g/mol. Its IUPAC name is 6-undecylpyran-2,5-dione.

Molecular Properties

Compound Name6-undecylpyran-2,5-dione
PubChem CID14827360
Molecular FormulaC16H26O3
Molecular Weight266.38 g/mol
Exact Mass266.19
IUPAC Name6-undecylpyran-2,5-dione
SMILESCCCCCCCCCCCC1OC(=O)C=CC1=O
InChIInChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-14(17)12-13-16(18)19-15/h12-13,15H,2-11H2,1H3
InChIKeyJPVKIMCKVZLEDA-UHFFFAOYSA-N
XLogP3.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

A-26771B
CID 11143436
10-Oxo-11-octadecen-13-olide
CID 9882599
Octadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089172
Icos-11-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089173
Docos-13-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 14089174
Hexadec-9-enoic acid 5-(2,2-dimethyl-propionyloxy)-4-oxo-4H-pyran-2-ylmethyl ester
CID 44266372
4-[[(3E,6S,16R)-13-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 164620579
(2S)-4-dodec-11-enyl-2-methyl-2H-furan-5-one
CID 10801599
(7E)-2-acetyl-2,3,4,5-tetrahydrooxonine-6,9-dione
CID 5383678
4-[[(3E,6S,16R)-14-hydroxy-16-methyl-2,5-dioxo-1-oxacyclohexadec-3-en-6-yl]oxy]-4-oxobutanoic acid
CID 135337991
Patulolide A
CID 6438683
Patulolide B
CID 6444101

Frequently Asked Questions

What is the IUPAC name of 6-undecylpyran-2,5-dione?
The IUPAC name of 6-undecylpyran-2,5-dione (CID 14827360) is 6-undecylpyran-2,5-dione.
What is the SMILES notation for 6-undecylpyran-2,5-dione?
The canonical SMILES for 6-undecylpyran-2,5-dione is CCCCCCCCCCCC1OC(=O)C=CC1=O.
What is the InChIKey of 6-undecylpyran-2,5-dione?
The InChIKey is JPVKIMCKVZLEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-10-11-15-14(17)12-13-16(18)19-15/h12-13,15H,2-11H2,1H3.
What are the key properties of 6-undecylpyran-2,5-dione?
6-undecylpyran-2,5-dione has a molecular weight of 266.38 g/mol, XLogP of 3.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-undecylpyran-2,5-dione is sourced from PubChem (CID 14827360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).