triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate

C19H24F9IO6 — CID 10009403

IUPACtriethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(I)CC(CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24F9IO6/c1-4-33-13(30)10(8-12(29)15(32)35-6-3)7-11(14(31)34-5-2)9-16(20,21)17(22,23)18(24,25)19(26,27)28/h10-12H,4-9H2,1-3H3
InChIKeyVWSYAQXIZPXJQK-UHFFFAOYSA-N
MW646.28 g/mol
LogP5.35
Rot. Bonds14

About triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate

triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate (PubChem CID 10009403) has the molecular formula C19H24F9IO6 and a molecular weight of 646.28 g/mol. Its IUPAC name is triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate.

Molecular Properties

Compound Nametriethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate
PubChem CID10009403
Molecular FormulaC19H24F9IO6
Molecular Weight646.28 g/mol
Exact Mass646.05
IUPAC Nametriethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate
SMILESCCOC(=O)C(I)CC(CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC)C(=O)OCC
InChIInChI=1S/C19H24F9IO6/c1-4-33-13(30)10(8-12(29)15(32)35-6-3)7-11(14(31)34-5-2)9-16(20,21)17(22,23)18(24,25)19(26,27)28/h10-12H,4-9H2,1-3H3
InChIKeyVWSYAQXIZPXJQK-UHFFFAOYSA-N
XLogP5.35
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.28
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate with MolForge

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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 triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate?
The IUPAC name of triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate (CID 10009403) is triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate.
What is the SMILES notation for triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate?
The canonical SMILES for triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate is CCOC(=O)C(I)CC(CC(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCC)C(=O)OCC.
What is the InChIKey of triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate?
The InChIKey is VWSYAQXIZPXJQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F9IO6/c1-4-33-13(30)10(8-12(29)15(32)35-6-3)7-11(14(31)34-5-2)9-16(20,21)17(22,23)18(24,25)19(26,27)28/h10-12H,4-9H2,1-3H3.
What are the key properties of triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate?
triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate has a molecular weight of 646.28 g/mol, XLogP of 5.35, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for triethyl 7,7,8,8,9,9,10,10,10-nonafluoro-1-iododecane-1,3,5-tricarboxylate is sourced from PubChem (CID 10009403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).