diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate

C20H27F9O4 — CID 18546295

IUPACdiethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate
SMILESC=CCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27F9O4/c1-4-7-8-9-10-11-16(14(30)32-5-2,15(31)33-6-3)12-13-17(21,22)18(23,24)19(25,26)20(27,28)29/h4H,1,5-13H2,2-3H3
InChIKeyFBIJJJZPJRNBCG-UHFFFAOYSA-N
MW502.41 g/mol
LogP6.48
Rot. Bonds15

About diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate

diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate (PubChem CID 18546295) has the molecular formula C20H27F9O4 and a molecular weight of 502.41 g/mol. Its IUPAC name is diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate
PubChem CID18546295
Molecular FormulaC20H27F9O4
Molecular Weight502.41 g/mol
Exact Mass502.18
IUPAC Namediethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate
SMILESC=CCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H27F9O4/c1-4-7-8-9-10-11-16(14(30)32-5-2,15(31)33-6-3)12-13-17(21,22)18(23,24)19(25,26)20(27,28)29/h4H,1,5-13H2,2-3H3
InChIKeyFBIJJJZPJRNBCG-UHFFFAOYSA-N
XLogP6.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.41
LogP ≤ 56.48
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-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate?
The IUPAC name of diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate (CID 18546295) is diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate.
What is the SMILES notation for diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate?
The canonical SMILES for diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate is C=CCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate?
The InChIKey is FBIJJJZPJRNBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F9O4/c1-4-7-8-9-10-11-16(14(30)32-5-2,15(31)33-6-3)12-13-17(21,22)18(23,24)19(25,26)20(27,28)29/h4H,1,5-13H2,2-3H3.
What are the key properties of diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate?
diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate has a molecular weight of 502.41 g/mol, XLogP of 6.48, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-hept-6-enyl-2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)propanedioate is sourced from PubChem (CID 18546295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).