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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Related Compounds

5-ethyl-2-methyl-4-oxohept-2-enoic acid
CID 173318220
(Z)-5-ethyl-4-oxo-2-pentan-3-ylhept-2-enoic acid
CID 175456584
copper;(Z)-6-ethyl-3-hydroxy-2,2-dimethyldec-3-en-5-one
CID 23594319
1,1,1-trifluoro-2-hydroxy-5-methylhept-2-en-4-one
CID 153484564
2-tert-butyl-2,5-diethylhexanedioic acid
CID 174961257
(Z)-5-ethyl-1,1-difluoro-4-hydroxy-5-methylhept-3-en-2-one
CID 176751566
3-ethyl-2-oxopentanal
CID 54305877
3,7-diethyl-4-hydroxy-6-oxonon-4-enenitrile
CID 174020186
bis((Z)-5-ethyl-1,1,1-trifluoro-2-hydroxyhept-2-en-4-one);hafnium;2,11,20,29,37,39-hexaza-38,40-diazanidanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
CID 6284168
2-ethyl-5,5-difluorohexanoic acid
CID 126844332
5-ethyl-5-(trifluoromethyl)heptane-2,4-dione
CID 158196013
(Z)-3-ethyl-7-methyl-6-(propan-2-ylamino)oct-5-en-4-one
CID 170678479

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).