3-octadecan-8-yloxolane-2,5-dione

C22H40O3 — CID 150546786

IUPAC3-octadecan-8-yloxolane-2,5-dione
SMILESCCCCCCCCCCC(CCCCCCC)C1CC(=O)OC1=O
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-13-15-17-19(16-14-12-8-6-4-2)20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3
InChIKeyIHALECAODVGFPT-UHFFFAOYSA-N
MW352.56 g/mol
LogP6.58
Rot. Bonds16

About 3-octadecan-8-yloxolane-2,5-dione

3-octadecan-8-yloxolane-2,5-dione (PubChem CID 150546786) has the molecular formula C22H40O3 and a molecular weight of 352.56 g/mol. Its IUPAC name is 3-octadecan-8-yloxolane-2,5-dione.

Molecular Properties

Compound Name3-octadecan-8-yloxolane-2,5-dione
PubChem CID150546786
Molecular FormulaC22H40O3
Molecular Weight352.56 g/mol
Exact Mass352.30
IUPAC Name3-octadecan-8-yloxolane-2,5-dione
SMILESCCCCCCCCCCC(CCCCCCC)C1CC(=O)OC1=O
InChIInChI=1S/C22H40O3/c1-3-5-7-9-10-11-13-15-17-19(16-14-12-8-6-4-2)20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3
InChIKeyIHALECAODVGFPT-UHFFFAOYSA-N
XLogP6.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 56.58
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-hexadecan-4-yloxolane-2,5-dione
CID 152596663
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-octadecan-8-yloxolane-2,5-dione?
The IUPAC name of 3-octadecan-8-yloxolane-2,5-dione (CID 150546786) is 3-octadecan-8-yloxolane-2,5-dione.
What is the SMILES notation for 3-octadecan-8-yloxolane-2,5-dione?
The canonical SMILES for 3-octadecan-8-yloxolane-2,5-dione is CCCCCCCCCCC(CCCCCCC)C1CC(=O)OC1=O.
What is the InChIKey of 3-octadecan-8-yloxolane-2,5-dione?
The InChIKey is IHALECAODVGFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40O3/c1-3-5-7-9-10-11-13-15-17-19(16-14-12-8-6-4-2)20-18-21(23)25-22(20)24/h19-20H,3-18H2,1-2H3.
What are the key properties of 3-octadecan-8-yloxolane-2,5-dione?
3-octadecan-8-yloxolane-2,5-dione has a molecular weight of 352.56 g/mol, XLogP of 6.58, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octadecan-8-yloxolane-2,5-dione is sourced from PubChem (CID 150546786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).