propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate

C13H23F3O4 — CID 132579777

IUPACpropyl 4,4,4-trifluoro-3,3-dipropoxybutanoate
SMILESCCCOC(=O)CC(OCCC)(OCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O4/c1-4-7-18-11(17)10-12(13(14,15)16,19-8-5-2)20-9-6-3/h4-10H2,1-3H3
InChIKeyJGVOVIBNEIEJTA-UHFFFAOYSA-N
MW300.32 g/mol
LogP3.44
Rot. Bonds10

About propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate

propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate (PubChem CID 132579777) has the molecular formula C13H23F3O4 and a molecular weight of 300.32 g/mol. Its IUPAC name is propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate.

Molecular Properties

Compound Namepropyl 4,4,4-trifluoro-3,3-dipropoxybutanoate
PubChem CID132579777
Molecular FormulaC13H23F3O4
Molecular Weight300.32 g/mol
Exact Mass300.15
IUPAC Namepropyl 4,4,4-trifluoro-3,3-dipropoxybutanoate
SMILESCCCOC(=O)CC(OCCC)(OCCC)C(F)(F)F
InChIInChI=1S/C13H23F3O4/c1-4-7-18-11(17)10-12(13(14,15)16,19-8-5-2)20-9-6-3/h4-10H2,1-3H3
InChIKeyJGVOVIBNEIEJTA-UHFFFAOYSA-N
XLogP3.44
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate?
The IUPAC name of propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate (CID 132579777) is propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate.
What is the SMILES notation for propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate?
The canonical SMILES for propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate is CCCOC(=O)CC(OCCC)(OCCC)C(F)(F)F.
What is the InChIKey of propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate?
The InChIKey is JGVOVIBNEIEJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3O4/c1-4-7-18-11(17)10-12(13(14,15)16,19-8-5-2)20-9-6-3/h4-10H2,1-3H3.
What are the key properties of propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate?
propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate has a molecular weight of 300.32 g/mol, XLogP of 3.44, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4,4,4-trifluoro-3,3-dipropoxybutanoate is sourced from PubChem (CID 132579777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).