1-methoxyicosane

C21H44O — CID 54300245

IUPAC1-methoxyicosane
SMILESCCCCCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C21H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2/h3-21H2,1-2H3
InChIKeyIJPKXKFVDWAVHV-UHFFFAOYSA-N
MW312.58 g/mol
LogP7.67
Rot. Bonds19

About 1-methoxyicosane

1-methoxyicosane (PubChem CID 54300245) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 1-methoxyicosane.

Molecular Properties

Compound Name1-methoxyicosane
PubChem CID54300245
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name1-methoxyicosane
SMILESCCCCCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C21H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2/h3-21H2,1-2H3
InChIKeyIJPKXKFVDWAVHV-UHFFFAOYSA-N
XLogP7.67
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500312.58
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methoxyicosane?
The IUPAC name of 1-methoxyicosane (CID 54300245) is 1-methoxyicosane.
What is the SMILES notation for 1-methoxyicosane?
The canonical SMILES for 1-methoxyicosane is CCCCCCCCCCCCCCCCCCCCOC.
What is the InChIKey of 1-methoxyicosane?
The InChIKey is IJPKXKFVDWAVHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-2/h3-21H2,1-2H3.
What are the key properties of 1-methoxyicosane?
1-methoxyicosane has a molecular weight of 312.58 g/mol, XLogP of 7.67, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyicosane is sourced from PubChem (CID 54300245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).