diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate

C14H18F8O4 — CID 15093646

IUPACdiethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)OCC
InChIInChI=1S/C14H18F8O4/c1-3-25-9(23)5-7-11(15,16)13(19,20)14(21,22)12(17,18)8-6-10(24)26-4-2/h3-8H2,1-2H3
InChIKeyLXRRTRMBRFSUOI-UHFFFAOYSA-N
MW402.28 g/mol
LogP4.21
Rot. Bonds11

About diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate

diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate (PubChem CID 15093646) has the molecular formula C14H18F8O4 and a molecular weight of 402.28 g/mol. Its IUPAC name is diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate.

Molecular Properties

Compound Namediethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
PubChem CID15093646
Molecular FormulaC14H18F8O4
Molecular Weight402.28 g/mol
Exact Mass402.11
IUPAC Namediethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate
SMILESCCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)OCC
InChIInChI=1S/C14H18F8O4/c1-3-25-9(23)5-7-11(15,16)13(19,20)14(21,22)12(17,18)8-6-10(24)26-4-2/h3-8H2,1-2H3
InChIKeyLXRRTRMBRFSUOI-UHFFFAOYSA-N
XLogP4.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.28
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 9-chloro-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorononanoate
CID 14984513
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CID 86647023
ethyl 4-ethyl-4-phosphanylhexanoate
CID 174578933
ethyl 4,4-dihydroxypentanoate
CID 123268886
2,2,2-trifluoroethyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
CID 10303542
tetraethyl propane-1,1,1,3-tetracarboxylate
CID 90920632
methyl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-henicosafluorotridecanoate
CID 46945110
ethyl 4,4-diethoxypentanoate
CID 523027
ethyl 4-hydroxy-4,6-dimethylhept-5-enoate
CID 66323403
CID 88852626
CID 88852626
diethyl 2,2-dibromopentanedioate
CID 54436079
diethyl 4-(trifluoromethyl)heptanedioate
CID 102090199

Frequently Asked Questions

What is the IUPAC name of diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate?
The IUPAC name of diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate (CID 15093646) is diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate.
What is the SMILES notation for diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate?
The canonical SMILES for diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate is CCOC(=O)CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(=O)OCC.
What is the InChIKey of diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate?
The InChIKey is LXRRTRMBRFSUOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F8O4/c1-3-25-9(23)5-7-11(15,16)13(19,20)14(21,22)12(17,18)8-6-10(24)26-4-2/h3-8H2,1-2H3.
What are the key properties of diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate?
diethyl 4,4,5,5,6,6,7,7-octafluorodecanedioate has a molecular weight of 402.28 g/mol, XLogP of 4.21, 11 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-octafluorodecanedioate is sourced from PubChem (CID 15093646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).