4,4,4-trifluoro-3,3-dimethoxybutanoic acid

C6H9F3O4 — CID 14226379

IUPAC4,4,4-trifluoro-3,3-dimethoxybutanoic acid
SMILESCOC(CC(=O)O)(OC)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-12-5(13-2,3-4(10)11)6(7,8)9/h3H2,1-2H3,(H,10,11)
InChIKeyPNMPRLKZVYUXET-UHFFFAOYSA-N
MW202.13 g/mol
LogP1.01
Rot. Bonds4

About 4,4,4-trifluoro-3,3-dimethoxybutanoic acid

4,4,4-trifluoro-3,3-dimethoxybutanoic acid (PubChem CID 14226379) has the molecular formula C6H9F3O4 and a molecular weight of 202.13 g/mol. Its IUPAC name is 4,4,4-trifluoro-3,3-dimethoxybutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3,3-dimethoxybutanoic acid
PubChem CID14226379
Molecular FormulaC6H9F3O4
Molecular Weight202.13 g/mol
Exact Mass202.05
IUPAC Name4,4,4-trifluoro-3,3-dimethoxybutanoic acid
SMILESCOC(CC(=O)O)(OC)C(F)(F)F
InChIInChI=1S/C6H9F3O4/c1-12-5(13-2,3-4(10)11)6(7,8)9/h3H2,1-2H3,(H,10,11)
InChIKeyPNMPRLKZVYUXET-UHFFFAOYSA-N
XLogP1.01
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.13
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3,3-dimethoxybutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3,3-dimethoxybutanoic acid (CID 14226379) is 4,4,4-trifluoro-3,3-dimethoxybutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3,3-dimethoxybutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3,3-dimethoxybutanoic acid is COC(CC(=O)O)(OC)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3,3-dimethoxybutanoic acid?
The InChIKey is PNMPRLKZVYUXET-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O4/c1-12-5(13-2,3-4(10)11)6(7,8)9/h3H2,1-2H3,(H,10,11).
What are the key properties of 4,4,4-trifluoro-3,3-dimethoxybutanoic acid?
4,4,4-trifluoro-3,3-dimethoxybutanoic acid has a molecular weight of 202.13 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3,3-dimethoxybutanoic acid is sourced from PubChem (CID 14226379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).