3-(oxan-2-yloxy)icosanal

C25H48O3 — CID 19794682

IUPAC3-(oxan-2-yloxy)icosanal
SMILESCCCCCCCCCCCCCCCCCC(CC=O)OC1CCCCO1
InChIInChI=1S/C25H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-26)28-25-20-17-18-23-27-25/h22,24-25H,2-21,23H2,1H3
InChIKeyPWVJPIKIDZPPGA-UHFFFAOYSA-N
MW396.66 g/mol
LogP7.75
Rot. Bonds20

About 3-(oxan-2-yloxy)icosanal

3-(oxan-2-yloxy)icosanal (PubChem CID 19794682) has the molecular formula C25H48O3 and a molecular weight of 396.66 g/mol. Its IUPAC name is 3-(oxan-2-yloxy)icosanal.

Molecular Properties

Compound Name3-(oxan-2-yloxy)icosanal
PubChem CID19794682
Molecular FormulaC25H48O3
Molecular Weight396.66 g/mol
Exact Mass396.36
IUPAC Name3-(oxan-2-yloxy)icosanal
SMILESCCCCCCCCCCCCCCCCCC(CC=O)OC1CCCCO1
InChIInChI=1S/C25H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-26)28-25-20-17-18-23-27-25/h22,24-25H,2-21,23H2,1H3
InChIKeyPWVJPIKIDZPPGA-UHFFFAOYSA-N
XLogP7.75
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.66
LogP ≤ 57.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-2-yloxy)icosanal?
The IUPAC name of 3-(oxan-2-yloxy)icosanal (CID 19794682) is 3-(oxan-2-yloxy)icosanal.
What is the SMILES notation for 3-(oxan-2-yloxy)icosanal?
The canonical SMILES for 3-(oxan-2-yloxy)icosanal is CCCCCCCCCCCCCCCCCC(CC=O)OC1CCCCO1.
What is the InChIKey of 3-(oxan-2-yloxy)icosanal?
The InChIKey is PWVJPIKIDZPPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-24(21-22-26)28-25-20-17-18-23-27-25/h22,24-25H,2-21,23H2,1H3.
What are the key properties of 3-(oxan-2-yloxy)icosanal?
3-(oxan-2-yloxy)icosanal has a molecular weight of 396.66 g/mol, XLogP of 7.75, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-2-yloxy)icosanal is sourced from PubChem (CID 19794682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).