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

C11H7F9O4 — CID 159756484

IUPAC2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid
SMILESCC(=O)C(C(=O)O)(C(=O)C=CC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F9O4/c1-4(21)8(7(23)24,11(18,19)20)6(22)3-2-5(9(12,13)14)10(15,16)17/h2-3,5H,1H3,(H,23,24)
InChIKeyNEIDNUCBLZQSNA-UHFFFAOYSA-N
MW374.16 g/mol
LogP3.07
Rot. Bonds5

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

2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid (PubChem CID 159756484) has the molecular formula C11H7F9O4 and a molecular weight of 374.16 g/mol. Its IUPAC name is 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid.

Molecular Properties

Compound Name2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid
PubChem CID159756484
Molecular FormulaC11H7F9O4
Molecular Weight374.16 g/mol
Exact Mass374.02
IUPAC Name2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid
SMILESCC(=O)C(C(=O)O)(C(=O)C=CC(C(F)(F)F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C11H7F9O4/c1-4(21)8(7(23)24,11(18,19)20)6(22)3-2-5(9(12,13)14)10(15,16)17/h2-3,5H,1H3,(H,23,24)
InChIKeyNEIDNUCBLZQSNA-UHFFFAOYSA-N
XLogP3.07
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.16
LogP ≤ 53.07
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

1-Acetyl-2,5-dioxocyclopent-3-ene-1-carboxylic acid
CID 54096216
2-Acetyl-7,7,7-trifluoro-3-oxo-6-(trifluoromethyl)hept-4-enoic acid
CID 158090039
2-Acetyl-3-oxohex-4-enoic acid
CID 154136649

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid?
The IUPAC name of 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid (CID 159756484) is 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid.
What is the SMILES notation for 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid?
The canonical SMILES for 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid is CC(=O)C(C(=O)O)(C(=O)C=CC(C(F)(F)F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid?
The InChIKey is NEIDNUCBLZQSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F9O4/c1-4(21)8(7(23)24,11(18,19)20)6(22)3-2-5(9(12,13)14)10(15,16)17/h2-3,5H,1H3,(H,23,24).
What are the key properties of 2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid?
2-acetyl-7,7,7-trifluoro-3-oxo-2,6-bis(trifluoromethyl)hept-4-enoic acid has a molecular weight of 374.16 g/mol, XLogP of 3.07, 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-2,6-bis(trifluoromethyl)hept-4-enoic acid is sourced from PubChem (CID 159756484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).