3-(oxan-2-yloxy)icosa-11,14-dienoic acid

C25H44O4 — CID 67855762

IUPAC3-(oxan-2-yloxy)icosa-11,14-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(CC(=O)O)OC1CCCCO1
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22-24(26)27)29-25-20-17-18-21-28-25/h6-7,9-10,23,25H,2-5,8,11-22H2,1H3,(H,26,27)
InChIKeyOGVUDHJCBUWWQF-UHFFFAOYSA-N
MW408.62 g/mol
LogP7.19
Rot. Bonds18

About 3-(oxan-2-yloxy)icosa-11,14-dienoic acid

3-(oxan-2-yloxy)icosa-11,14-dienoic acid (PubChem CID 67855762) has the molecular formula C25H44O4 and a molecular weight of 408.62 g/mol. Its IUPAC name is 3-(oxan-2-yloxy)icosa-11,14-dienoic acid.

Molecular Properties

Compound Name3-(oxan-2-yloxy)icosa-11,14-dienoic acid
PubChem CID67855762
Molecular FormulaC25H44O4
Molecular Weight408.62 g/mol
Exact Mass408.32
IUPAC Name3-(oxan-2-yloxy)icosa-11,14-dienoic acid
SMILESCCCCCC=CCC=CCCCCCCCC(CC(=O)O)OC1CCCCO1
InChIInChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22-24(26)27)29-25-20-17-18-21-28-25/h6-7,9-10,23,25H,2-5,8,11-22H2,1H3,(H,26,27)
InChIKeyOGVUDHJCBUWWQF-UHFFFAOYSA-N
XLogP7.19
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.62
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yloxy)icosa-11,14-dienoic acid?
The IUPAC name of 3-(oxan-2-yloxy)icosa-11,14-dienoic acid (CID 67855762) is 3-(oxan-2-yloxy)icosa-11,14-dienoic acid.
What is the SMILES notation for 3-(oxan-2-yloxy)icosa-11,14-dienoic acid?
The canonical SMILES for 3-(oxan-2-yloxy)icosa-11,14-dienoic acid is CCCCCC=CCC=CCCCCCCCC(CC(=O)O)OC1CCCCO1.
What is the InChIKey of 3-(oxan-2-yloxy)icosa-11,14-dienoic acid?
The InChIKey is OGVUDHJCBUWWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-23(22-24(26)27)29-25-20-17-18-21-28-25/h6-7,9-10,23,25H,2-5,8,11-22H2,1H3,(H,26,27).
What are the key properties of 3-(oxan-2-yloxy)icosa-11,14-dienoic acid?
3-(oxan-2-yloxy)icosa-11,14-dienoic acid has a molecular weight of 408.62 g/mol, XLogP of 7.19, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxy)icosa-11,14-dienoic acid is sourced from PubChem (CID 67855762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).