1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate

C13H21F3O4 — CID 91728115

IUPAC1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-2-3-4-5-6-9-19-11(17)7-8-12(18)20-10-13(14,15)16/h2-10H2,1H3
InChIKeyRWMLXLYNIYSODN-UHFFFAOYSA-N
MW298.30 g/mol
LogP3.39
Rot. Bonds10

About 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate

1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate (PubChem CID 91728115) has the molecular formula C13H21F3O4 and a molecular weight of 298.30 g/mol. Its IUPAC name is 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate.

Molecular Properties

Compound Name1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate
PubChem CID91728115
Molecular FormulaC13H21F3O4
Molecular Weight298.30 g/mol
Exact Mass298.14
IUPAC Name1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate
SMILESCCCCCCCOC(=O)CCC(=O)OCC(F)(F)F
InChIInChI=1S/C13H21F3O4/c1-2-3-4-5-6-9-19-11(17)7-8-12(18)20-10-13(14,15)16/h2-10H2,1H3
InChIKeyRWMLXLYNIYSODN-UHFFFAOYSA-N
XLogP3.39
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
The IUPAC name of 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate (CID 91728115) is 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate.
What is the SMILES notation for 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
The canonical SMILES for 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate is CCCCCCCOC(=O)CCC(=O)OCC(F)(F)F.
What is the InChIKey of 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
The InChIKey is RWMLXLYNIYSODN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3O4/c1-2-3-4-5-6-9-19-11(17)7-8-12(18)20-10-13(14,15)16/h2-10H2,1H3.
What are the key properties of 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate?
1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate has a molecular weight of 298.30 g/mol, XLogP of 3.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-heptyl 4-O-(2,2,2-trifluoroethyl) butanedioate is sourced from PubChem (CID 91728115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).