1-propoxyoctadecane

C21H44O — CID 3086110

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

About 1-propoxyoctadecane

1-propoxyoctadecane (PubChem CID 3086110) has the molecular formula C21H44O and a molecular weight of 312.58 g/mol. Its IUPAC name is 1-propoxyoctadecane.

Molecular Properties

Compound Name1-propoxyoctadecane
PubChem CID3086110
Molecular FormulaC21H44O
Molecular Weight312.58 g/mol
Exact Mass312.34
IUPAC Name1-propoxyoctadecane
SMILESCCCCCCCCCCCCCCCCCCOCCC
InChIInChI=1S/C21H44O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-4-2/h3-21H2,1-2H3
InChIKeyXIHDFPHFJXUOQA-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-propoxyoctadecane?
The IUPAC name of 1-propoxyoctadecane (CID 3086110) is 1-propoxyoctadecane.
What is the SMILES notation for 1-propoxyoctadecane?
The canonical SMILES for 1-propoxyoctadecane is CCCCCCCCCCCCCCCCCCOCCC.
What is the InChIKey of 1-propoxyoctadecane?
The InChIKey is XIHDFPHFJXUOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H44O/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-22-20-4-2/h3-21H2,1-2H3.
What are the key properties of 1-propoxyoctadecane?
1-propoxyoctadecane 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-propoxyoctadecane is sourced from PubChem (CID 3086110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).