1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane

C21H37F5O — CID 175212033

IUPAC1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOC(F)=C(F)C(F)(F)F
InChIInChI=1S/C21H37F5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20(23)19(22)21(24,25)26/h2-18H2,1H3
InChIKeyVXHBZQDWPPKRHH-UHFFFAOYSA-N
MW400.52 g/mol
LogP8.93
Rot. Bonds18

About 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane

1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane (PubChem CID 175212033) has the molecular formula C21H37F5O and a molecular weight of 400.52 g/mol. Its IUPAC name is 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane.

Molecular Properties

Compound Name1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane
PubChem CID175212033
Molecular FormulaC21H37F5O
Molecular Weight400.52 g/mol
Exact Mass400.28
IUPAC Name1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane
SMILESCCCCCCCCCCCCCCCCCCOC(F)=C(F)C(F)(F)F
InChIInChI=1S/C21H37F5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20(23)19(22)21(24,25)26/h2-18H2,1H3
InChIKeyVXHBZQDWPPKRHH-UHFFFAOYSA-N
XLogP8.93
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.52
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-2,3,3,3-tetrafluoroprop-1-enoxy]dodecane
CID 121408633
1-(Trifluoromethoxy)hexadecane
CID 10924964
1-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Henicosafluorododecoxy)octadecane
CID 19598607
1-(7,7,8,8-Tetrafluorononoxy)dodecane
CID 59503911
16-Butoxy-1,1,1,2,2-pentafluorohexadecane
CID 59503915
7,7,8,8-Tetrafluoro-1-(7,7,8,8-tetrafluorotetradecoxy)tetradecane
CID 87233229
1-(3,3,5,5,7,7-Hexafluorooctoxy)dodecane
CID 89175641
1-(2,3,3,3-Tetrafluoroprop-1-enoxy)dodecane
CID 121408635
1-(7,7,8,8,8-Pentafluorooctoxy)dodecane
CID 122503667
1,1,1,2,2-Pentafluoro-18-propoxyoctadecane
CID 126561713
1,1,1,2,2-Pentafluoro-16-propoxyhexadecane
CID 126561771
18-Butoxy-1,1,1,2,2-pentafluorooctadecane
CID 126585901

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane?
The IUPAC name of 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane (CID 175212033) is 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane.
What is the SMILES notation for 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane?
The canonical SMILES for 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane is CCCCCCCCCCCCCCCCCCOC(F)=C(F)C(F)(F)F.
What is the InChIKey of 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane?
The InChIKey is VXHBZQDWPPKRHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37F5O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-20(23)19(22)21(24,25)26/h2-18H2,1H3.
What are the key properties of 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane?
1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane has a molecular weight of 400.52 g/mol, XLogP of 8.93, 18 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3,3-pentafluoroprop-1-enoxy)octadecane is sourced from PubChem (CID 175212033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).