diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate

C21H29F9O4 — CID 22718059

IUPACdiethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate
SMILESC=CCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H29F9O4/c1-4-7-8-9-10-11-12-17(15(31)33-5-2,16(32)34-6-3)13-14-18(22,23)19(24,25)20(26,27)21(28,29)30/h4H,1,5-14H2,2-3H3
InChIKeyNUGOCLVGJJNADE-UHFFFAOYSA-N
MW516.44 g/mol
LogP6.87
Rot. Bonds16

About diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate

diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate (PubChem CID 22718059) has the molecular formula C21H29F9O4 and a molecular weight of 516.44 g/mol. Its IUPAC name is diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate
PubChem CID22718059
Molecular FormulaC21H29F9O4
Molecular Weight516.44 g/mol
Exact Mass516.19
IUPAC Namediethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate
SMILESC=CCCCCCCC(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C21H29F9O4/c1-4-7-8-9-10-11-12-17(15(31)33-5-2,16(32)34-6-3)13-14-18(22,23)19(24,25)20(26,27)21(28,29)30/h4H,1,5-14H2,2-3H3
InChIKeyNUGOCLVGJJNADE-UHFFFAOYSA-N
XLogP6.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 56.87
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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate?
The IUPAC name of diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate (CID 22718059) is diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate.
What is the SMILES notation for diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate?
The canonical SMILES for diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate is C=CCCCCCCC(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-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate?
The InChIKey is NUGOCLVGJJNADE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F9O4/c1-4-7-8-9-10-11-12-17(15(31)33-5-2,16(32)34-6-3)13-14-18(22,23)19(24,25)20(26,27)21(28,29)30/h4H,1,5-14H2,2-3H3.
What are the key properties of diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate?
diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate has a molecular weight of 516.44 g/mol, XLogP of 6.87, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)-2-oct-7-enylpropanedioate is sourced from PubChem (CID 22718059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).