6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid

C7H7F3O4 — CID 90781863

IUPAC6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid
SMILESCOC(C=CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c1-14-4(6(12)13)2-3-5(11)7(8,9)10/h2-4H,1H3,(H,12,13)
InChIKeyXBDZNPXABAQKOO-UHFFFAOYSA-N
MW212.12 g/mol
LogP0.77
Rot. Bonds4

About 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid

6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid (PubChem CID 90781863) has the molecular formula C7H7F3O4 and a molecular weight of 212.12 g/mol. Its IUPAC name is 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid.

Molecular Properties

Compound Name6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid
PubChem CID90781863
Molecular FormulaC7H7F3O4
Molecular Weight212.12 g/mol
Exact Mass212.03
IUPAC Name6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid
SMILESCOC(C=CC(=O)C(F)(F)F)C(=O)O
InChIInChI=1S/C7H7F3O4/c1-14-4(6(12)13)2-3-5(11)7(8,9)10/h2-4H,1H3,(H,12,13)
InChIKeyXBDZNPXABAQKOO-UHFFFAOYSA-N
XLogP0.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.12
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid?
The IUPAC name of 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid (CID 90781863) is 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid.
What is the SMILES notation for 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid?
The canonical SMILES for 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid is COC(C=CC(=O)C(F)(F)F)C(=O)O.
What is the InChIKey of 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid?
The InChIKey is XBDZNPXABAQKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F3O4/c1-14-4(6(12)13)2-3-5(11)7(8,9)10/h2-4H,1H3,(H,12,13).
What are the key properties of 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid?
6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid has a molecular weight of 212.12 g/mol, XLogP of 0.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6,6-trifluoro-2-methoxy-5-oxohex-3-enoic acid is sourced from PubChem (CID 90781863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).