2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid

C10H8F6O4 — CID 158090039

IUPAC2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid
SMILESCC(=O)C(C(=O)O)C(=O)C=CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O4/c1-4(17)7(8(19)20)5(18)2-3-6(9(11,12)13)10(14,15)16/h2-3,6-7H,1H3,(H,19,20)
InChIKeyFNZIJNHDYDFWMK-UHFFFAOYSA-N
MW306.16 g/mol
LogP2.14
Rot. Bonds5

About 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid

2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid (PubChem CID 158090039) has the molecular formula C10H8F6O4 and a molecular weight of 306.16 g/mol. Its IUPAC name is 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid
PubChem CID158090039
Molecular FormulaC10H8F6O4
Molecular Weight306.16 g/mol
Exact Mass306.03
IUPAC Name2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid
SMILESCC(=O)C(C(=O)O)C(=O)C=CC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H8F6O4/c1-4(17)7(8(19)20)5(18)2-3-6(9(11,12)13)10(14,15)16/h2-3,6-7H,1H3,(H,19,20)
InChIKeyFNZIJNHDYDFWMK-UHFFFAOYSA-N
XLogP2.14
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.16
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Ethyl-3-ketohex-4-enoic acid
CID 54377673
5,9-Dimethyl-2-(2,2,2-trifluoroacetyl)deca-4,8-dienoic acid
CID 73655409
(E)-1,1,1,3,3-Pentafluoro-2,2-dihydroxy-5-decene-4-one
CID 89959952
1,1,1,3,3-Pentafluoro-2,2-dihydroxydec-5-en-4-one
CID 123511406
7-Methyl-3,6-dioxonon-4-enoic acid
CID 90736156
7-Methyl-3-oxo-octenoic acid
CID 129680377
Crotonyl-butyric acid
CID 129734626
(4E)-5,9-dimethyl-2-(2,2,2-trifluoroacetyl)deca-4,8-dienoic acid
CID 19842638
7,7,7-Trifluoro-5-hydroxy-3-oxo-6-(trifluoromethyl)-2-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]hept-4-enoic acid
CID 157864669
2-Acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid
CID 159756484
2-Methyl-6-oxooct-4-enedioic acid
CID 141511984
2-[(E)-hex-2-enoyl]propanedioic acid
CID 152469072

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid?
The IUPAC name of 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid (CID 158090039) is 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid.
What is the SMILES notation for 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid?
The canonical SMILES for 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid is CC(=O)C(C(=O)O)C(=O)C=CC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid?
The InChIKey is FNZIJNHDYDFWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F6O4/c1-4(17)7(8(19)20)5(18)2-3-6(9(11,12)13)10(14,15)16/h2-3,6-7H,1H3,(H,19,20).
What are the key properties of 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid?
2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid has a molecular weight of 306.16 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid is sourced from PubChem (CID 158090039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).