8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one

C14H20F2O2 — CID 78158041

IUPAC8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one
SMILESCC=CC=CC(O)C(F)(F)C(=O)C=CCCCC
InChIInChI=1S/C14H20F2O2/c1-3-5-7-9-11-13(18)14(15,16)12(17)10-8-6-4-2/h4,6,8-12,17H,3,5,7H2,1-2H3
InChIKeyFKGFOFXDSNOJEH-UHFFFAOYSA-N
MW258.31 g/mol
LogP3.43
Rot. Bonds8

About 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one

8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one (PubChem CID 78158041) has the molecular formula C14H20F2O2 and a molecular weight of 258.31 g/mol. Its IUPAC name is 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one.

Molecular Properties

Compound Name8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one
PubChem CID78158041
Molecular FormulaC14H20F2O2
Molecular Weight258.31 g/mol
Exact Mass258.14
IUPAC Name8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one
SMILESCC=CC=CC(O)C(F)(F)C(=O)C=CCCCC
InChIInChI=1S/C14H20F2O2/c1-3-5-7-9-11-13(18)14(15,16)12(17)10-8-6-4-2/h4,6,8-12,17H,3,5,7H2,1-2H3
InChIKeyFKGFOFXDSNOJEH-UHFFFAOYSA-N
XLogP3.43
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one?
The IUPAC name of 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one (CID 78158041) is 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one.
What is the SMILES notation for 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one?
The canonical SMILES for 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one is CC=CC=CC(O)C(F)(F)C(=O)C=CCCCC.
What is the InChIKey of 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one?
The InChIKey is FKGFOFXDSNOJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2O2/c1-3-5-7-9-11-13(18)14(15,16)12(17)10-8-6-4-2/h4,6,8-12,17H,3,5,7H2,1-2H3.
What are the key properties of 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one?
8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one has a molecular weight of 258.31 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-difluoro-9-hydroxytetradeca-5,10,12-trien-7-one is sourced from PubChem (CID 78158041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).