4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid

C17H25F3O6 — CID 155255696

IUPAC4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid
SMILESC=C(CC(=O)OC(C)CCCCCC)C(=O)OC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C17H25F3O6/c1-4-5-6-7-8-12(3)25-15(23)9-11(2)16(24)26-13(10-14(21)22)17(18,19)20/h12-13H,2,4-10H2,1,3H3,(H,21,22)
InChIKeyUISDIAYVZQVGNB-UHFFFAOYSA-N
MW382.38 g/mol
LogP3.78
Rot. Bonds12

About 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid

4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid (PubChem CID 155255696) has the molecular formula C17H25F3O6 and a molecular weight of 382.38 g/mol. Its IUPAC name is 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid.

Molecular Properties

Compound Name4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid
PubChem CID155255696
Molecular FormulaC17H25F3O6
Molecular Weight382.38 g/mol
Exact Mass382.16
IUPAC Name4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid
SMILESC=C(CC(=O)OC(C)CCCCCC)C(=O)OC(CC(=O)O)C(F)(F)F
InChIInChI=1S/C17H25F3O6/c1-4-5-6-7-8-12(3)25-15(23)9-11(2)16(24)26-13(10-14(21)22)17(18,19)20/h12-13H,2,4-10H2,1,3H3,(H,21,22)
InChIKeyUISDIAYVZQVGNB-UHFFFAOYSA-N
XLogP3.78
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.38
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid?
The IUPAC name of 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid (CID 155255696) is 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid.
What is the SMILES notation for 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid?
The canonical SMILES for 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid is C=C(CC(=O)OC(C)CCCCCC)C(=O)OC(CC(=O)O)C(F)(F)F.
What is the InChIKey of 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid?
The InChIKey is UISDIAYVZQVGNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3O6/c1-4-5-6-7-8-12(3)25-15(23)9-11(2)16(24)26-13(10-14(21)22)17(18,19)20/h12-13H,2,4-10H2,1,3H3,(H,21,22).
What are the key properties of 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid?
4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid has a molecular weight of 382.38 g/mol, XLogP of 3.78, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-3-(2-methylidene-4-octan-2-yloxy-4-oxobutanoyl)oxybutanoic acid is sourced from PubChem (CID 155255696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).