2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

C20H13F17O2 — CID 22924878

IUPAC2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1CCc2ccccc21
InChIInChI=1S/C20H13F17O2/c21-13(22,8-7-12(38)39-11-6-5-9-3-1-2-4-10(9)11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,11H,5-8H2
InChIKeyDUVCQIVPUVMEJP-UHFFFAOYSA-N
MW608.29 g/mol
LogP8.01
Rot. Bonds10

About 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate

2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (PubChem CID 22924878) has the molecular formula C20H13F17O2 and a molecular weight of 608.29 g/mol. Its IUPAC name is 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.

Molecular Properties

Compound Name2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
PubChem CID22924878
Molecular FormulaC20H13F17O2
Molecular Weight608.29 g/mol
Exact Mass608.06
IUPAC Name2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate
SMILESO=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1CCc2ccccc21
InChIInChI=1S/C20H13F17O2/c21-13(22,8-7-12(38)39-11-6-5-9-3-1-2-4-10(9)11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,11H,5-8H2
InChIKeyDUVCQIVPUVMEJP-UHFFFAOYSA-N
XLogP8.01
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.29
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The IUPAC name of 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate (CID 22924878) is 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate.
What is the SMILES notation for 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The canonical SMILES for 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is O=C(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC1CCc2ccccc21.
What is the InChIKey of 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
The InChIKey is DUVCQIVPUVMEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F17O2/c21-13(22,8-7-12(38)39-11-6-5-9-3-1-2-4-10(9)11)14(23,24)15(25,26)16(27,28)17(29,30)18(31,32)19(33,34)20(35,36)37/h1-4,11H,5-8H2.
What are the key properties of 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate?
2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate has a molecular weight of 608.29 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1H-inden-1-yl 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecanoate is sourced from PubChem (CID 22924878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).