diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C20H33F5O4 — CID 59110056

IUPACdiethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESCCCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H33F5O4/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/h4-15H2,1-3H3
InChIKeySTEOOCCLJLEBSM-UHFFFAOYSA-N
MW432.47 g/mol
LogP6.22
Rot. Bonds15

About diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 59110056) has the molecular formula C20H33F5O4 and a molecular weight of 432.47 g/mol. Its IUPAC name is diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
PubChem CID59110056
Molecular FormulaC20H33F5O4
Molecular Weight432.47 g/mol
Exact Mass432.23
IUPAC Namediethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESCCCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H33F5O4/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/h4-15H2,1-3H3
InChIKeySTEOOCCLJLEBSM-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 56.22
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': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
CID 22033144
tetraethyl pentadecane-4,4,10,10-tetracarboxylate
CID 134314067
triethyl pentadecane-1,2,2-tricarboxylate
CID 86108292
1,1,1,2,2-pentafluorononadecane
CID 98452406
dimethyl 2,2-di(nonyl)propanedioate
CID 166760695
tetraethyl dodecane-1,1,8,8-tetracarboxylate
CID 141426863
triethyl nonane-1,5,5-tricarboxylate
CID 15567677
diethyl 2-(2-methylpropyl)-2-pentylpropanedioate
CID 103972771
ethyl 2-heptyl-2-undecyltetradecanoate
CID 175402901
dimethyl 2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)-2-undecylpropanedioate
CID 100924568
diethyl 2,2,9,9-tetrafluorodecanedioate
CID 10065200
diethyl 2-ethyl-2-(4,4,4-trifluorobutyl)propanedioate
CID 103973022

Frequently Asked Questions

What is the IUPAC name of diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The IUPAC name of diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 59110056) is diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.
What is the SMILES notation for diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The canonical SMILES for diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is CCCCCCCCC(CCCC(F)(F)C(F)(F)F)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The InChIKey is STEOOCCLJLEBSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33F5O4/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/h4-15H2,1-3H3.
What are the key properties of diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 432.47 g/mol, XLogP of 6.22, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-octyl-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 59110056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).