diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C20H31F5O4 — CID 86587975

IUPACdiethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H31F5O4/c1-4-7-8-9-10-11-13-18(16(26)28-5-2,17(27)29-6-3)14-12-15-19(21,22)20(23,24)25/h4H,1,5-15H2,2-3H3
InChIKeyIJNDKPFACCFKMC-UHFFFAOYSA-N
MW430.45 g/mol
LogP5.99
Rot. Bonds15

About diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 86587975) has the molecular formula C20H31F5O4 and a molecular weight of 430.45 g/mol. Its IUPAC name is diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
PubChem CID86587975
Molecular FormulaC20H31F5O4
Molecular Weight430.45 g/mol
Exact Mass430.21
IUPAC Namediethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESC=CCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H31F5O4/c1-4-7-8-9-10-11-13-18(16(26)28-5-2,17(27)29-6-3)14-12-15-19(21,22)20(23,24)25/h4H,1,5-15H2,2-3H3
InChIKeyIJNDKPFACCFKMC-UHFFFAOYSA-N
XLogP5.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.45
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The IUPAC name of diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 86587975) is diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.
What is the SMILES notation for diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The canonical SMILES for diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is C=CCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The InChIKey is IJNDKPFACCFKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F5O4/c1-4-7-8-9-10-11-13-18(16(26)28-5-2,17(27)29-6-3)14-12-15-19(21,22)20(23,24)25/h4H,1,5-15H2,2-3H3.
What are the key properties of diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 430.45 g/mol, XLogP of 5.99, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-oct-7-enyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 86587975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).