3-hexadecan-4-yloxolane-2,5-dione

C20H36O3 — CID 152596663

IUPAC3-hexadecan-4-yloxolane-2,5-dione
SMILESCCCCCCCCCCCCC(CCC)C1CC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-11-12-13-15-17(14-4-2)18-16-19(21)23-20(18)22/h17-18H,3-16H2,1-2H3
InChIKeyYWPVSYMOOLYJDA-UHFFFAOYSA-N
MW324.51 g/mol
LogP5.80
Rot. Bonds14

About 3-hexadecan-4-yloxolane-2,5-dione

3-hexadecan-4-yloxolane-2,5-dione (PubChem CID 152596663) has the molecular formula C20H36O3 and a molecular weight of 324.51 g/mol. Its IUPAC name is 3-hexadecan-4-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-hexadecan-4-yloxolane-2,5-dione
PubChem CID152596663
Molecular FormulaC20H36O3
Molecular Weight324.51 g/mol
Exact Mass324.27
IUPAC Name3-hexadecan-4-yloxolane-2,5-dione
SMILESCCCCCCCCCCCCC(CCC)C1CC(=O)OC1=O
InChIInChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-11-12-13-15-17(14-4-2)18-16-19(21)23-20(18)22/h17-18H,3-16H2,1-2H3
InChIKeyYWPVSYMOOLYJDA-UHFFFAOYSA-N
XLogP5.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.51
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-octadecan-8-yloxolane-2,5-dione
CID 150546786
3-octadecan-2-yloxolane-2,5-dione
CID 86037827
3-tridec-8-en-6-yloxolane-2,5-dione
CID 88684953
3-hept-1-en-3-yloxolane-2,5-dione;3-hex-1-en-3-yloxolane-2,5-dione
CID 157064477
methane;3-(3-methylheptan-2-yl)oxolane-2,5-dione
CID 159205301
3-(2-hexyldecyl)oxolane-2,5-dione
CID 90097441
3-(10-methyltetradec-7-en-6-yl)oxolane-2,5-dione
CID 134320042
(E)-11-[(E)-10-(2,5-dioxooxolan-3-yl)octadec-6-en-8-yl]peroxyoctadec-12-enoic acid
CID 59779248
3-(10-methylpentadecyl)oxolane-2,5-dione
CID 90097545
3-(6-butyldodecyl)oxolane-2,5-dione
CID 151288134
9-(2,5-dioxooxolan-3-yl)octadec-10-enoic acid
CID 72559719
3-(10-ethylhexadecyl)oxolane-2,5-dione
CID 90097463

Frequently Asked Questions

What is the IUPAC name of 3-hexadecan-4-yloxolane-2,5-dione?
The IUPAC name of 3-hexadecan-4-yloxolane-2,5-dione (CID 152596663) is 3-hexadecan-4-yloxolane-2,5-dione.
What is the SMILES notation for 3-hexadecan-4-yloxolane-2,5-dione?
The canonical SMILES for 3-hexadecan-4-yloxolane-2,5-dione is CCCCCCCCCCCCC(CCC)C1CC(=O)OC1=O.
What is the InChIKey of 3-hexadecan-4-yloxolane-2,5-dione?
The InChIKey is YWPVSYMOOLYJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O3/c1-3-5-6-7-8-9-10-11-12-13-15-17(14-4-2)18-16-19(21)23-20(18)22/h17-18H,3-16H2,1-2H3.
What are the key properties of 3-hexadecan-4-yloxolane-2,5-dione?
3-hexadecan-4-yloxolane-2,5-dione has a molecular weight of 324.51 g/mol, XLogP of 5.80, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexadecan-4-yloxolane-2,5-dione is sourced from PubChem (CID 152596663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).