1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate

C13H9F21O4Si — CID 175043271

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate
SMILESCO[Si](OC)(OC)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F21O4Si/c1-35-39(36-2,37-3)38-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h1-3H3
InChIKeyNIYZFLPBJPRNRL-UHFFFAOYSA-N
MW656.25 g/mol
LogP6.62
Rot. Bonds13

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate (PubChem CID 175043271) has the molecular formula C13H9F21O4Si and a molecular weight of 656.25 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate
PubChem CID175043271
Molecular FormulaC13H9F21O4Si
Molecular Weight656.25 g/mol
Exact Mass655.99
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate
SMILESCO[Si](OC)(OC)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H9F21O4Si/c1-35-39(36-2,37-3)38-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h1-3H3
InChIKeyNIYZFLPBJPRNRL-UHFFFAOYSA-N
XLogP6.62
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.25
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trifluoro(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctoxy)silane
CID 175857677
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexane
CID 87277022
1-ethoxy-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-pentacosafluorododecane
CID 91447807
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptylperoxy)heptane
CID 139654060
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-henicosafluoro-10-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecoxy)decane
CID 18625066
1,1,2,2,3,3,3-heptafluoropropyl-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononoxy)-bis(trifluoromethoxy)silane
CID 139908301
1,1,1,2,2,3,3,4,4-nonafluoro-4-methoxybutane;1,1,1,2,2,3,4,4,4-nonafluoro-3-methoxybutane
CID 161274146
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
sodium;hydride;1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl ethanesulfonate
CID 175088182
2-[difluoro(methoxy)methyl]-1,1,1,2,3,3,3-heptafluoropropane;1-ethoxy-1,1,2,2,3,3,4,4,4-nonafluorobutane
CID 87992619
5-(2,3,3,4,4,5,5,6,6,6-decafluorohexan-2-yloxy)-1,1,1,2,2,3,3,4,4,5-decafluorohexane
CID 155147348

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate (CID 175043271) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate is CO[Si](OC)(OC)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate?
The InChIKey is NIYZFLPBJPRNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F21O4Si/c1-35-39(36-2,37-3)38-13(33,34)11(28,29)9(24,25)7(20,21)5(16,17)4(14,15)6(18,19)8(22,23)10(26,27)12(30,31)32/h1-3H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate has a molecular weight of 656.25 g/mol, XLogP of 6.62, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl trimethyl silicate is sourced from PubChem (CID 175043271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).