methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate

C29H48F10O4Si2 — CID 162538168

IUPACmethyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate
SMILESC=CC[C@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](/C=C/C(=O)OC)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C29H48F10O4Si2/c1-11-12-23(42-44(19(2)3,20(4)5)17-15-26(30,31)28(34,35)36)24(13-14-25(40)41-10)43-45(21(6)7,22(8)9)18-16-27(32,33)29(37,38)39/h11,13-14,19-24H,1,12,15-18H2,2-10H3/b14-13+/t23-,24+/m0/s1
InChIKeyADYDIDCGTMOCEW-FGTQWKHKSA-N
MW706.85 g/mol
LogP10.77
Rot. Bonds19

About methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate

methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate (PubChem CID 162538168) has the molecular formula C29H48F10O4Si2 and a molecular weight of 706.85 g/mol. Its IUPAC name is methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate.

Molecular Properties

Compound Namemethyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate
PubChem CID162538168
Molecular FormulaC29H48F10O4Si2
Molecular Weight706.85 g/mol
Exact Mass706.29
IUPAC Namemethyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate
SMILESC=CC[C@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](/C=C/C(=O)OC)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C29H48F10O4Si2/c1-11-12-23(42-44(19(2)3,20(4)5)17-15-26(30,31)28(34,35)36)24(13-14-25(40)41-10)43-45(21(6)7,22(8)9)18-16-27(32,33)29(37,38)39/h11,13-14,19-24H,1,12,15-18H2,2-10H3/b14-13+/t23-,24+/m0/s1
InChIKeyADYDIDCGTMOCEW-FGTQWKHKSA-N
XLogP10.77
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.85
LogP ≤ 510.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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 (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate?
The IUPAC name of methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate (CID 162538168) is methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate.
What is the SMILES notation for methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate?
The canonical SMILES for methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate is C=CC[C@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](/C=C/C(=O)OC)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate?
The InChIKey is ADYDIDCGTMOCEW-FGTQWKHKSA-N. The full InChI is InChI=1S/C29H48F10O4Si2/c1-11-12-23(42-44(19(2)3,20(4)5)17-15-26(30,31)28(34,35)36)24(13-14-25(40)41-10)43-45(21(6)7,22(8)9)18-16-27(32,33)29(37,38)39/h11,13-14,19-24H,1,12,15-18H2,2-10H3/b14-13+/t23-,24+/m0/s1.
What are the key properties of methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate?
methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate has a molecular weight of 706.85 g/mol, XLogP of 10.77, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E,4R,5S)-4,5-bis[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]octa-2,7-dienoate is sourced from PubChem (CID 162538168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).