5-(trifluoromethyl)octa-1,7-dien-4-one

C9H11F3O — CID 10921356

IUPAC5-(trifluoromethyl)octa-1,7-dien-4-one
SMILESC=CCC(=O)C(CC=C)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-3-5-7(9(10,11)12)8(13)6-4-2/h3-4,7H,1-2,5-6H2
InChIKeySLSDJQOSSHWDOP-UHFFFAOYSA-N
MW192.18 g/mol
LogP2.89
Rot. Bonds5

About 5-(trifluoromethyl)octa-1,7-dien-4-one

5-(trifluoromethyl)octa-1,7-dien-4-one (PubChem CID 10921356) has the molecular formula C9H11F3O and a molecular weight of 192.18 g/mol. Its IUPAC name is 5-(trifluoromethyl)octa-1,7-dien-4-one.

Molecular Properties

Compound Name5-(trifluoromethyl)octa-1,7-dien-4-one
PubChem CID10921356
Molecular FormulaC9H11F3O
Molecular Weight192.18 g/mol
Exact Mass192.08
IUPAC Name5-(trifluoromethyl)octa-1,7-dien-4-one
SMILESC=CCC(=O)C(CC=C)C(F)(F)F
InChIInChI=1S/C9H11F3O/c1-3-5-7(9(10,11)12)8(13)6-4-2/h3-4,7H,1-2,5-6H2
InChIKeySLSDJQOSSHWDOP-UHFFFAOYSA-N
XLogP2.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.18
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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2-hydroxy-6-(trifluoromethyl)nona-5,8-dien-3-one
CID 91128939
2-(trifluoromethyl)but-3-enoic acid
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ethyl (2R)-2-tert-butylpent-4-enoate
CID 98010160
4-but-3-enoylheptanedial
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(1-diazo-3-oxo-2-prop-2-enylhex-5-enyl)phosphonic acid
CID 87783120
2-[2-[difluoro-(1,1,1,2-tetrafluoro-3-oxohex-5-en-2-yl)oxymethyl]-1,1,3,3-tetrafluoro-2-methyl-3-(1,1,1-trifluoro-3-oxohex-5-en-2-yl)oxypropoxy]-1,1,1,2-tetrafluorohex-5-en-3-one
CID 58122163
2-(aminomethyl)-3,3,3-trifluoropropanoic acid;hydrochloride
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5-(aminomethyl)-5-ethylhept-1-en-4-one
CID 116603694
N-hexa-1,5-dien-3-ylbut-3-enamide
CID 173296191
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CID 44719359

Frequently Asked Questions

What is the IUPAC name of 5-(trifluoromethyl)octa-1,7-dien-4-one?
The IUPAC name of 5-(trifluoromethyl)octa-1,7-dien-4-one (CID 10921356) is 5-(trifluoromethyl)octa-1,7-dien-4-one.
What is the SMILES notation for 5-(trifluoromethyl)octa-1,7-dien-4-one?
The canonical SMILES for 5-(trifluoromethyl)octa-1,7-dien-4-one is C=CCC(=O)C(CC=C)C(F)(F)F.
What is the InChIKey of 5-(trifluoromethyl)octa-1,7-dien-4-one?
The InChIKey is SLSDJQOSSHWDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3O/c1-3-5-7(9(10,11)12)8(13)6-4-2/h3-4,7H,1-2,5-6H2.
What are the key properties of 5-(trifluoromethyl)octa-1,7-dien-4-one?
5-(trifluoromethyl)octa-1,7-dien-4-one has a molecular weight of 192.18 g/mol, XLogP of 2.89, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(trifluoromethyl)octa-1,7-dien-4-one is sourced from PubChem (CID 10921356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).