1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene

C25H44O2 — CID 85040673

IUPAC1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOCCOC(C)C
InChIInChI=1S/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-27-25(2)3/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-24H2,1-3H3
InChIKeyCOGMALLNOLSVEK-UHFFFAOYSA-N
MW376.63 g/mol
LogP7.57
Rot. Bonds19

About 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene

1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene (PubChem CID 85040673) has the molecular formula C25H44O2 and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene.

Molecular Properties

Compound Name1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene
PubChem CID85040673
Molecular FormulaC25H44O2
Molecular Weight376.63 g/mol
Exact Mass376.33
IUPAC Name1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene
SMILESCCCCCC=CCC=CCC=CCC=CCCCCOCCOC(C)C
InChIInChI=1S/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-27-25(2)3/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-24H2,1-3H3
InChIKeyCOGMALLNOLSVEK-UHFFFAOYSA-N
XLogP7.57
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.63
LogP ≤ 57.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene?
The IUPAC name of 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene (CID 85040673) is 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene.
What is the SMILES notation for 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene?
The canonical SMILES for 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene is CCCCCC=CCC=CCC=CCC=CCCCCOCCOC(C)C.
What is the InChIKey of 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene?
The InChIKey is COGMALLNOLSVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-26-23-24-27-25(2)3/h8-9,11-12,14-15,17-18,25H,4-7,10,13,16,19-24H2,1-3H3.
What are the key properties of 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene?
1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene has a molecular weight of 376.63 g/mol, XLogP of 7.57, 19 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propan-2-yloxyethoxy)icosa-5,8,11,14-tetraene is sourced from PubChem (CID 85040673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).