16,16,16-trifluorohexadec-2-enal

C16H27F3O — CID 57117800

IUPAC16,16,16-trifluorohexadec-2-enal
SMILESO=CC=CCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C16H27F3O/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h11,13,15H,1-10,12,14H2
InChIKeyLTTRCZONKHODII-UHFFFAOYSA-N
MW292.38 g/mol
LogP5.99
Rot. Bonds13

About 16,16,16-trifluorohexadec-2-enal

16,16,16-trifluorohexadec-2-enal (PubChem CID 57117800) has the molecular formula C16H27F3O and a molecular weight of 292.38 g/mol. Its IUPAC name is 16,16,16-trifluorohexadec-2-enal.

Molecular Properties

Compound Name16,16,16-trifluorohexadec-2-enal
PubChem CID57117800
Molecular FormulaC16H27F3O
Molecular Weight292.38 g/mol
Exact Mass292.20
IUPAC Name16,16,16-trifluorohexadec-2-enal
SMILESO=CC=CCCCCCCCCCCCCC(F)(F)F
InChIInChI=1S/C16H27F3O/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h11,13,15H,1-10,12,14H2
InChIKeyLTTRCZONKHODII-UHFFFAOYSA-N
XLogP5.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.38
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 16,16,16-trifluorohexadec-2-enal?
The IUPAC name of 16,16,16-trifluorohexadec-2-enal (CID 57117800) is 16,16,16-trifluorohexadec-2-enal.
What is the SMILES notation for 16,16,16-trifluorohexadec-2-enal?
The canonical SMILES for 16,16,16-trifluorohexadec-2-enal is O=CC=CCCCCCCCCCCCCC(F)(F)F.
What is the InChIKey of 16,16,16-trifluorohexadec-2-enal?
The InChIKey is LTTRCZONKHODII-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27F3O/c17-16(18,19)14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-20/h11,13,15H,1-10,12,14H2.
What are the key properties of 16,16,16-trifluorohexadec-2-enal?
16,16,16-trifluorohexadec-2-enal has a molecular weight of 292.38 g/mol, XLogP of 5.99, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16,16-trifluorohexadec-2-enal is sourced from PubChem (CID 57117800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).