8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one

C27H52F6O3Si2 — CID 152650057

IUPAC8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one
SMILESCCCCCCCC(C(=O)C(CCCCCCC)C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C27H52F6O3Si2/c1-9-11-13-15-17-19-21(24(26(28,29)30)35-37(3,4)5)23(34)22(20-18-16-14-12-10-2)25(27(31,32)33)36-38(6,7)8/h21-22,24-25H,9-20H2,1-8H3
InChIKeyZHJFOLARDILEPU-UHFFFAOYSA-N
MW594.87 g/mol
LogP10.07
Rot. Bonds20

About 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one

8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one (PubChem CID 152650057) has the molecular formula C27H52F6O3Si2 and a molecular weight of 594.87 g/mol. Its IUPAC name is 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one.

Molecular Properties

Compound Name8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one
PubChem CID152650057
Molecular FormulaC27H52F6O3Si2
Molecular Weight594.87 g/mol
Exact Mass594.34
IUPAC Name8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one
SMILESCCCCCCCC(C(=O)C(CCCCCCC)C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(F)(F)F
InChIInChI=1S/C27H52F6O3Si2/c1-9-11-13-15-17-19-21(24(26(28,29)30)35-37(3,4)5)23(34)22(20-18-16-14-12-10-2)25(27(31,32)33)36-38(6,7)8/h21-22,24-25H,9-20H2,1-8H3
InChIKeyZHJFOLARDILEPU-UHFFFAOYSA-N
XLogP10.07
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.87
LogP ≤ 510.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one?
The IUPAC name of 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one (CID 152650057) is 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one.
What is the SMILES notation for 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one?
The canonical SMILES for 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one is CCCCCCCC(C(=O)C(CCCCCCC)C(O[Si](C)(C)C)C(F)(F)F)C(O[Si](C)(C)C)C(F)(F)F.
What is the InChIKey of 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one?
The InChIKey is ZHJFOLARDILEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52F6O3Si2/c1-9-11-13-15-17-19-21(24(26(28,29)30)35-37(3,4)5)23(34)22(20-18-16-14-12-10-2)25(27(31,32)33)36-38(6,7)8/h21-22,24-25H,9-20H2,1-8H3.
What are the key properties of 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one?
8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one has a molecular weight of 594.87 g/mol, XLogP of 10.07, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8,10-bis(2,2,2-trifluoro-1-trimethylsilyloxyethyl)heptadecan-9-one is sourced from PubChem (CID 152650057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).