diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate

C16H16F13IO4 — CID 10326865

IUPACdiethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
SMILESCCOC(=O)C(I)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H16F13IO4/c1-3-33-9(31)7(5-8(30)10(32)34-4-2)6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7-8H,3-6H2,1-2H3
InChIKeyBQCWSFLCACUVEW-UHFFFAOYSA-N
MW646.18 g/mol
LogP6.05
Rot. Bonds12

About diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate

diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate (PubChem CID 10326865) has the molecular formula C16H16F13IO4 and a molecular weight of 646.18 g/mol. Its IUPAC name is diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate.

Molecular Properties

Compound Namediethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
PubChem CID10326865
Molecular FormulaC16H16F13IO4
Molecular Weight646.18 g/mol
Exact Mass645.99
IUPAC Namediethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate
SMILESCCOC(=O)C(I)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C16H16F13IO4/c1-3-33-9(31)7(5-8(30)10(32)34-4-2)6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7-8H,3-6H2,1-2H3
InChIKeyBQCWSFLCACUVEW-UHFFFAOYSA-N
XLogP6.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.18
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Glutaric acid, 2-ethylhexyl 2,2,3,4,4,4-hexafluorobutyl ester
CID 91695596
Glutaric acid, 2,2,3,3-tetrafluoropropyl 2-ethylhexyl ester
CID 91736450
Glutaric acid, 2,2,3,3-tetrafluoropropyl 3,7-dimethyloctyl ester
CID 91736478
Glutaric acid, 2-ethylhexyl 2,2,3,3,3-pentafluoropropyl ester
CID 91738307
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 2-ethylhexyl ester
CID 91742768
Glutaric acid, 2,2,3,3,4,4,5,5-octafluoropentyl 3,7-dimethyloctyl ester
CID 91742786
2,9-Dimethyl-4,4,5,5,6,6,7,7-octafluorodecanedioic acid diethyl ester
CID 15093647
2,11-Dimethyl-4,4,5,5,6,6,7,7,8,8,9,9-dodecafluorododecanedioic acid diethyl ester
CID 15093649
Ethyl 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-hexylnonanoate
CID 53235971
Triethyl 1,1-difluoropentane-1,3,5-tricarboxylate
CID 134837473
Tetraethyl 1,1-difluoroheptane-1,3,5,7-tetracarboxylate
CID 134837474
Ethyl 2,2-difluoro-5-iodo-3-methyl-9-oxooxonane-5-carboxylate
CID 135026606

Frequently Asked Questions

What is the IUPAC name of diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
The IUPAC name of diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate (CID 10326865) is diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate.
What is the SMILES notation for diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
The canonical SMILES for diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate is CCOC(=O)C(I)CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
The InChIKey is BQCWSFLCACUVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F13IO4/c1-3-33-9(31)7(5-8(30)10(32)34-4-2)6-11(17,18)12(19,20)13(21,22)14(23,24)15(25,26)16(27,28)29/h7-8H,3-6H2,1-2H3.
What are the key properties of diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate?
diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate has a molecular weight of 646.18 g/mol, XLogP of 6.05, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-iodo-4-(2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl)pentanedioate is sourced from PubChem (CID 10326865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).