3-ethoxy-3-(10-fluorodecoxymethyl)octadecane

C31H63FO2 — CID 139725278

IUPAC3-ethoxy-3-(10-fluorodecoxymethyl)octadecane
SMILESCCCCCCCCCCCCCCCC(CC)(COCCCCCCCCCCF)OCC
InChIInChI=1S/C31H63FO2/c1-4-7-8-9-10-11-12-13-14-15-18-21-24-27-31(5-2,34-6-3)30-33-29-26-23-20-17-16-19-22-25-28-32/h4-30H2,1-3H3
InChIKeyHHUNIKNGVOKGLA-UHFFFAOYSA-N
MW486.84 g/mol
LogP10.76
Rot. Bonds29

About 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane

3-ethoxy-3-(10-fluorodecoxymethyl)octadecane (PubChem CID 139725278) has the molecular formula C31H63FO2 and a molecular weight of 486.84 g/mol. Its IUPAC name is 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane.

Molecular Properties

Compound Name3-ethoxy-3-(10-fluorodecoxymethyl)octadecane
PubChem CID139725278
Molecular FormulaC31H63FO2
Molecular Weight486.84 g/mol
Exact Mass486.48
IUPAC Name3-ethoxy-3-(10-fluorodecoxymethyl)octadecane
SMILESCCCCCCCCCCCCCCCC(CC)(COCCCCCCCCCCF)OCC
InChIInChI=1S/C31H63FO2/c1-4-7-8-9-10-11-12-13-14-15-18-21-24-27-31(5-2,34-6-3)30-33-29-26-23-20-17-16-19-22-25-28-32/h4-30H2,1-3H3
InChIKeyHHUNIKNGVOKGLA-UHFFFAOYSA-N
XLogP10.76
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds29
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.84
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane?
The IUPAC name of 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane (CID 139725278) is 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane.
What is the SMILES notation for 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane?
The canonical SMILES for 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane is CCCCCCCCCCCCCCCC(CC)(COCCCCCCCCCCF)OCC.
What is the InChIKey of 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane?
The InChIKey is HHUNIKNGVOKGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H63FO2/c1-4-7-8-9-10-11-12-13-14-15-18-21-24-27-31(5-2,34-6-3)30-33-29-26-23-20-17-16-19-22-25-28-32/h4-30H2,1-3H3.
What are the key properties of 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane?
3-ethoxy-3-(10-fluorodecoxymethyl)octadecane has a molecular weight of 486.84 g/mol, XLogP of 10.76, 29 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-(10-fluorodecoxymethyl)octadecane is sourced from PubChem (CID 139725278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).