1-methoxyhexadecane

C17H36O — CID 542228

IUPAC1-methoxyhexadecane
SMILESCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h3-17H2,1-2H3
InChIKeyYOTHBMSACCHRLC-UHFFFAOYSA-N
MW256.47 g/mol
LogP6.11
Rot. Bonds15

About 1-methoxyhexadecane

1-methoxyhexadecane (PubChem CID 542228) has the molecular formula C17H36O and a molecular weight of 256.47 g/mol. Its IUPAC name is 1-methoxyhexadecane.

Molecular Properties

Compound Name1-methoxyhexadecane
PubChem CID542228
Molecular FormulaC17H36O
Molecular Weight256.47 g/mol
Exact Mass256.28
IUPAC Name1-methoxyhexadecane
SMILESCCCCCCCCCCCCCCCCOC
InChIInChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h3-17H2,1-2H3
InChIKeyYOTHBMSACCHRLC-UHFFFAOYSA-N
XLogP6.11
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds15
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500256.47
LogP ≤ 56.11
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-methoxyhexadecane?
The IUPAC name of 1-methoxyhexadecane (CID 542228) is 1-methoxyhexadecane.
What is the SMILES notation for 1-methoxyhexadecane?
The canonical SMILES for 1-methoxyhexadecane is CCCCCCCCCCCCCCCCOC.
What is the InChIKey of 1-methoxyhexadecane?
The InChIKey is YOTHBMSACCHRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36O/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-2/h3-17H2,1-2H3.
What are the key properties of 1-methoxyhexadecane?
1-methoxyhexadecane has a molecular weight of 256.47 g/mol, XLogP of 6.11, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxyhexadecane is sourced from PubChem (CID 542228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).