(E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one

C13H17F7O — CID 11267226

IUPAC(E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one
SMILESCCCCCCCCC(=O)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O/c1-2-3-4-5-6-7-8-9(21)10(14)11(15)12(16,17)13(18,19)20/h2-8H2,1H3/b11-10+
InChIKeyWSRIBRLBBNSKIL-ZHACJKMWSA-N
MW322.26 g/mol
LogP5.65
Rot. Bonds9

About (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one

(E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one (PubChem CID 11267226) has the molecular formula C13H17F7O and a molecular weight of 322.26 g/mol. Its IUPAC name is (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one.

Molecular Properties

Compound Name(E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one
PubChem CID11267226
Molecular FormulaC13H17F7O
Molecular Weight322.26 g/mol
Exact Mass322.12
IUPAC Name(E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one
SMILESCCCCCCCCC(=O)/C(F)=C(\F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H17F7O/c1-2-3-4-5-6-7-8-9(21)10(14)11(15)12(16,17)13(18,19)20/h2-8H2,1H3/b11-10+
InChIKeyWSRIBRLBBNSKIL-ZHACJKMWSA-N
XLogP5.65
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.26
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one?
The IUPAC name of (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one (CID 11267226) is (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one.
What is the SMILES notation for (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one?
The canonical SMILES for (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one is CCCCCCCCC(=O)/C(F)=C(\F)C(F)(F)C(F)(F)F.
What is the InChIKey of (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one?
The InChIKey is WSRIBRLBBNSKIL-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H17F7O/c1-2-3-4-5-6-7-8-9(21)10(14)11(15)12(16,17)13(18,19)20/h2-8H2,1H3/b11-10+.
What are the key properties of (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one?
(E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one has a molecular weight of 322.26 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1,1,1,2,2,3,4-heptafluorotridec-3-en-5-one is sourced from PubChem (CID 11267226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).