3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one

C14H23F3O2 — CID 156621974

IUPAC3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
SMILESCCC(CC)C(=O)C=C(O)C(CC)(CC)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17/h9-10,19H,5-8H2,1-4H3
InChIKeyLGUYKKIIHDWDSH-UHFFFAOYSA-N
MW280.33 g/mol
LogP4.80
Rot. Bonds7

About 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one

3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one (PubChem CID 156621974) has the molecular formula C14H23F3O2 and a molecular weight of 280.33 g/mol. Its IUPAC name is 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one.

Molecular Properties

Compound Name3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
PubChem CID156621974
Molecular FormulaC14H23F3O2
Molecular Weight280.33 g/mol
Exact Mass280.17
IUPAC Name3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one
SMILESCCC(CC)C(=O)C=C(O)C(CC)(CC)C(F)(F)F
InChIInChI=1S/C14H23F3O2/c1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17/h9-10,19H,5-8H2,1-4H3
InChIKeyLGUYKKIIHDWDSH-UHFFFAOYSA-N
XLogP4.80
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
The IUPAC name of 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one (CID 156621974) is 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one.
What is the SMILES notation for 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
The canonical SMILES for 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one is CCC(CC)C(=O)C=C(O)C(CC)(CC)C(F)(F)F.
What is the InChIKey of 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
The InChIKey is LGUYKKIIHDWDSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3O2/c1-5-10(6-2)11(18)9-12(19)13(7-3,8-4)14(15,16)17/h9-10,19H,5-8H2,1-4H3.
What are the key properties of 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one?
3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one has a molecular weight of 280.33 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-diethyl-6-hydroxy-7-(trifluoromethyl)non-5-en-4-one is sourced from PubChem (CID 156621974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).