(E)-1,1,1-trifluoroheptadec-14-en-2-one

C17H29F3O — CID 5362744

IUPAC(E)-1,1,1-trifluoroheptadec-14-en-2-one
SMILESCC/C=C/CCCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C17H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h3-4H,2,5-15H2,1H3/b4-3+
InChIKeyOGVCJBJCLLHTSB-ONEGZZNKSA-N
MW306.41 g/mol
LogP6.38
Rot. Bonds13

About (E)-1,1,1-trifluoroheptadec-14-en-2-one

(E)-1,1,1-trifluoroheptadec-14-en-2-one (PubChem CID 5362744) has the molecular formula C17H29F3O and a molecular weight of 306.41 g/mol. Its IUPAC name is (E)-1,1,1-trifluoroheptadec-14-en-2-one.

Molecular Properties

Compound Name(E)-1,1,1-trifluoroheptadec-14-en-2-one
PubChem CID5362744
Molecular FormulaC17H29F3O
Molecular Weight306.41 g/mol
Exact Mass306.22
IUPAC Name(E)-1,1,1-trifluoroheptadec-14-en-2-one
SMILESCC/C=C/CCCCCCCCCCCC(=O)C(F)(F)F
InChIInChI=1S/C17H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h3-4H,2,5-15H2,1H3/b4-3+
InChIKeyOGVCJBJCLLHTSB-ONEGZZNKSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.41
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1-trifluoroheptadec-14-en-2-one?
The IUPAC name of (E)-1,1,1-trifluoroheptadec-14-en-2-one (CID 5362744) is (E)-1,1,1-trifluoroheptadec-14-en-2-one.
What is the SMILES notation for (E)-1,1,1-trifluoroheptadec-14-en-2-one?
The canonical SMILES for (E)-1,1,1-trifluoroheptadec-14-en-2-one is CC/C=C/CCCCCCCCCCCC(=O)C(F)(F)F.
What is the InChIKey of (E)-1,1,1-trifluoroheptadec-14-en-2-one?
The InChIKey is OGVCJBJCLLHTSB-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H29F3O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16(21)17(18,19)20/h3-4H,2,5-15H2,1H3/b4-3+.
What are the key properties of (E)-1,1,1-trifluoroheptadec-14-en-2-one?
(E)-1,1,1-trifluoroheptadec-14-en-2-one has a molecular weight of 306.41 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1-trifluoroheptadec-14-en-2-one is sourced from PubChem (CID 5362744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).