(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid

C28H41F17O4Si2 — CID 54592128

IUPAC(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid
SMILESCC(C)[Si](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)(O[C@H](/C=C/C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C28H41F17O4Si2/c1-15(2)51(16(3)4,49-18(11-12-19(46)47)17(5)48-50(9,10)20(6,7)8)14-13-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h11-12,15-18H,13-14H2,1-10H3,(H,46,47)/b12-11+/t17-,18+/m0/s1
InChIKeyIWMKELOGSSWDCA-AAIOHFERSA-N
MW820.77 g/mol
LogP11.59
Rot. Bonds18

About (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid

(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid (PubChem CID 54592128) has the molecular formula C28H41F17O4Si2 and a molecular weight of 820.77 g/mol. Its IUPAC name is (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid
PubChem CID54592128
Molecular FormulaC28H41F17O4Si2
Molecular Weight820.77 g/mol
Exact Mass820.23
IUPAC Name(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid
SMILESCC(C)[Si](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)(O[C@H](/C=C/C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(C)C
InChIInChI=1S/C28H41F17O4Si2/c1-15(2)51(16(3)4,49-18(11-12-19(46)47)17(5)48-50(9,10)20(6,7)8)14-13-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h11-12,15-18H,13-14H2,1-10H3,(H,46,47)/b12-11+/t17-,18+/m0/s1
InChIKeyIWMKELOGSSWDCA-AAIOHFERSA-N
XLogP11.59
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500820.77
LogP ≤ 511.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid with MolForge

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Related Compounds

(E,4S)-4-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-5,5-dimethylhex-2-enoic acid
CID 87423006
(5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 71354514
di(butan-2-yloxy)-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)-methylsilane
CID 87247627
(E,5S)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoic acid
CID 11149233
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-methoxy-dimethylsilane;1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-11-methyldodecane;methanol
CID 54277286
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-methyl-bis(trimethylsilyloxy)silane
CID 165430176
N-[bis[methyl-(2,2,2-trifluoroacetyl)amino]-(3,3,4,4,5,5,6,6,6-nonafluorohexyl)silyl]-2,2,2-trifluoro-N-methylacetamide
CID 175690734
4-(3,3,4,4,5,5,6,6,6-nonafluorohexoxy)-4-oxobut-2-enoic acid
CID 90945500
(2R,4S,5R,6S,7Z,9S,11S,12R,13E)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[3,3,4,4,5,5,5-heptafluoropentyl-di(propan-2-yl)silyl]oxy-2,4,6,12-tetramethyl-15-trityloxypentadeca-7,13-dien-1-ol
CID 11700917
1-O-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl) 4-O-propan-2-yl (E)-but-2-enedioate
CID 88503706
methyl (E,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-4-phenylmethoxyhex-2-enoate
CID 25128686
methyl (2Z,4S,5S,6E,8S,9S)-5,8,9-tris[[tert-butyl(dimethyl)silyl]oxy]-4-phenylmethoxydeca-2,6-dienoate
CID 66572585

Frequently Asked Questions

What is the IUPAC name of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid?
The IUPAC name of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid (CID 54592128) is (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid.
What is the SMILES notation for (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid?
The canonical SMILES for (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid is CC(C)[Si](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)(O[C@H](/C=C/C(=O)O)[C@H](C)O[Si](C)(C)C(C)(C)C)C(C)C.
What is the InChIKey of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid?
The InChIKey is IWMKELOGSSWDCA-AAIOHFERSA-N. The full InChI is InChI=1S/C28H41F17O4Si2/c1-15(2)51(16(3)4,49-18(11-12-19(46)47)17(5)48-50(9,10)20(6,7)8)14-13-21(29,30)22(31,32)23(33,34)24(35,36)25(37,38)26(39,40)27(41,42)28(43,44)45/h11-12,15-18H,13-14H2,1-10H3,(H,46,47)/b12-11+/t17-,18+/m0/s1.
What are the key properties of (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid?
(E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid has a molecular weight of 820.77 g/mol, XLogP of 11.59, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-[3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl-di(propan-2-yl)silyl]oxyhex-2-enoic acid is sourced from PubChem (CID 54592128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).