1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne

C23H39F5O — CID 170689196

IUPAC1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne
SMILESCC(C)OCCCC(F)(F)CCCCCCCCCCCCCC#CC(F)(F)F
InChIInChI=1S/C23H39F5O/c1-21(2)29-20-16-18-22(24,25)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23(26,27)28/h21H,3-14,16-18,20H2,1-2H3
InChIKeyIFZYHCDLKSCPTE-UHFFFAOYSA-N
MW426.55 g/mol
LogP8.46
Rot. Bonds18

About 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne

1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne (PubChem CID 170689196) has the molecular formula C23H39F5O and a molecular weight of 426.55 g/mol. Its IUPAC name is 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne.

Molecular Properties

Compound Name1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne
PubChem CID170689196
Molecular FormulaC23H39F5O
Molecular Weight426.55 g/mol
Exact Mass426.29
IUPAC Name1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne
SMILESCC(C)OCCCC(F)(F)CCCCCCCCCCCCCC#CC(F)(F)F
InChIInChI=1S/C23H39F5O/c1-21(2)29-20-16-18-22(24,25)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23(26,27)28/h21H,3-14,16-18,20H2,1-2H3
InChIKeyIFZYHCDLKSCPTE-UHFFFAOYSA-N
XLogP8.46
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.55
LogP ≤ 58.46
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 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne?
The IUPAC name of 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne (CID 170689196) is 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne.
What is the SMILES notation for 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne?
The canonical SMILES for 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne is CC(C)OCCCC(F)(F)CCCCCCCCCCCCCC#CC(F)(F)F.
What is the InChIKey of 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne?
The InChIKey is IFZYHCDLKSCPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39F5O/c1-21(2)29-20-16-18-22(24,25)17-14-12-10-8-6-4-3-5-7-9-11-13-15-19-23(26,27)28/h21H,3-14,16-18,20H2,1-2H3.
What are the key properties of 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne?
1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne has a molecular weight of 426.55 g/mol, XLogP of 8.46, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,17,17-pentafluoro-20-propan-2-yloxyicos-2-yne is sourced from PubChem (CID 170689196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).