diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate

C18H22F12O4 — CID 15093649

IUPACdiethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate
SMILESCCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)C(=O)OCC
InChIInChI=1S/C18H22F12O4/c1-5-33-11(31)9(3)7-13(19,20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)8-10(4)12(32)34-6-2/h9-10H,5-8H2,1-4H3
InChIKeyIUAFWBLQGARGQQ-UHFFFAOYSA-N
MW530.35 g/mol
LogP5.98
Rot. Bonds13

About diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate

diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate (PubChem CID 15093649) has the molecular formula C18H22F12O4 and a molecular weight of 530.35 g/mol. Its IUPAC name is diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate.

Molecular Properties

Compound Namediethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate
PubChem CID15093649
Molecular FormulaC18H22F12O4
Molecular Weight530.35 g/mol
Exact Mass530.13
IUPAC Namediethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate
SMILESCCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)C(=O)OCC
InChIInChI=1S/C18H22F12O4/c1-5-33-11(31)9(3)7-13(19,20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)8-10(4)12(32)34-6-2/h9-10H,5-8H2,1-4H3
InChIKeyIUAFWBLQGARGQQ-UHFFFAOYSA-N
XLogP5.98
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.35
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate?
The IUPAC name of diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate (CID 15093649) is diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate.
What is the SMILES notation for diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate?
The canonical SMILES for diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate is CCOC(=O)C(C)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CC(C)C(=O)OCC.
What is the InChIKey of diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate?
The InChIKey is IUAFWBLQGARGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O4/c1-5-33-11(31)9(3)7-13(19,20)15(23,24)17(27,28)18(29,30)16(25,26)14(21,22)8-10(4)12(32)34-6-2/h9-10H,5-8H2,1-4H3.
What are the key properties of diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate?
diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate has a molecular weight of 530.35 g/mol, XLogP of 5.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4,4,5,5,6,6,7,7,8,8,9,9-dodecafluoro-2,11-dimethyldodecanedioate is sourced from PubChem (CID 15093649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).