methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate

C28H46F10O5Si2 — CID 162538158

IUPACmethyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](CC=O)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C28H46F10O5Si2/c1-18(2)44(19(3)4,16-13-25(29,30)27(33,34)35)42-22(10-11-24(40)41-9)23(12-15-39)43-45(20(5)6,21(7)8)17-14-26(31,32)28(36,37)38/h10-11,15,18-23H,12-14,16-17H2,1-9H3/b11-10+/t22-,23-/m1/s1
InChIKeyGYWTUMKSJJHRAV-SFWMKUFASA-N
MW708.82 g/mol
LogP9.78
Rot. Bonds19

About methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate

methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate (PubChem CID 162538158) has the molecular formula C28H46F10O5Si2 and a molecular weight of 708.82 g/mol. Its IUPAC name is methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate.

Molecular Properties

Compound Namemethyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate
PubChem CID162538158
Molecular FormulaC28H46F10O5Si2
Molecular Weight708.82 g/mol
Exact Mass708.27
IUPAC Namemethyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate
SMILESCOC(=O)/C=C/[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](CC=O)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C28H46F10O5Si2/c1-18(2)44(19(3)4,16-13-25(29,30)27(33,34)35)42-22(10-11-24(40)41-9)23(12-15-39)43-45(20(5)6,21(7)8)17-14-26(31,32)28(36,37)38/h10-11,15,18-23H,12-14,16-17H2,1-9H3/b11-10+/t22-,23-/m1/s1
InChIKeyGYWTUMKSJJHRAV-SFWMKUFASA-N
XLogP9.78
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.82
LogP ≤ 59.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate?
The IUPAC name of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate (CID 162538158) is methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate.
What is the SMILES notation for methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate?
The canonical SMILES for methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate is COC(=O)/C=C/[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](CC=O)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate?
The InChIKey is GYWTUMKSJJHRAV-SFWMKUFASA-N. The full InChI is InChI=1S/C28H46F10O5Si2/c1-18(2)44(19(3)4,16-13-25(29,30)27(33,34)35)42-22(10-11-24(40)41-9)23(12-15-39)43-45(20(5)6,21(7)8)17-14-26(31,32)28(36,37)38/h10-11,15,18-23H,12-14,16-17H2,1-9H3/b11-10+/t22-,23-/m1/s1.
What are the key properties of methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate?
methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate has a molecular weight of 708.82 g/mol, XLogP of 9.78, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,4R,5R)-7-oxo-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]hept-2-enoate is sourced from PubChem (CID 162538158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).