20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne

C22H37F5O — CID 162744232

IUPAC20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne
SMILESCCOCCCC(F)(F)CCCCCCCCCCCCCC#CC(F)(F)F
InChIInChI=1S/C22H37F5O/c1-2-28-20-16-18-21(23,24)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-22(25,26)27/h2-14,16-18,20H2,1H3
InChIKeyJRKMYUIORZZZEO-UHFFFAOYSA-N
MW412.53 g/mol
LogP8.08
Rot. Bonds18

About 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne

20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne (PubChem CID 162744232) has the molecular formula C22H37F5O and a molecular weight of 412.53 g/mol. Its IUPAC name is 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne.

Molecular Properties

Compound Name20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne
PubChem CID162744232
Molecular FormulaC22H37F5O
Molecular Weight412.53 g/mol
Exact Mass412.28
IUPAC Name20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne
SMILESCCOCCCC(F)(F)CCCCCCCCCCCCCC#CC(F)(F)F
InChIInChI=1S/C22H37F5O/c1-2-28-20-16-18-21(23,24)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-22(25,26)27/h2-14,16-18,20H2,1H3
InChIKeyJRKMYUIORZZZEO-UHFFFAOYSA-N
XLogP8.08
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne?
The IUPAC name of 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne (CID 162744232) is 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne.
What is the SMILES notation for 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne?
The canonical SMILES for 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne is CCOCCCC(F)(F)CCCCCCCCCCCCCC#CC(F)(F)F.
What is the InChIKey of 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne?
The InChIKey is JRKMYUIORZZZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37F5O/c1-2-28-20-16-18-21(23,24)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-22(25,26)27/h2-14,16-18,20H2,1H3.
What are the key properties of 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne?
20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne has a molecular weight of 412.53 g/mol, XLogP of 8.08, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 20-ethoxy-1,1,1,17,17-pentafluoroicos-2-yne is sourced from PubChem (CID 162744232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).