(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid

C40H67F15O5Si3 — CID 162538163

IUPAC(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid
SMILESC=CC[C@H](C[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C=CC(=O)O)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C40H67F15O5Si3/c1-14-15-31(58-61(25(2)3,26(4)5)21-18-35(41,42)38(47,48)49)24-33(60-63(29(10)11,30(12)13)23-20-37(45,46)40(53,54)55)32(16-17-34(56)57)59-62(27(6)7,28(8)9)22-19-36(43,44)39(50,51)52/h14,16-17,25-33H,1,15,18-24H2,2-13H3,(H,56,57)/t31-,32-,33-/m1/s1
InChIKeyVCBNGBNDVKDUSU-WRVRXEDSSA-N
MW997.20 g/mol
LogP15.81
Rot. Bonds28

About (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid

(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid (PubChem CID 162538163) has the molecular formula C40H67F15O5Si3 and a molecular weight of 997.20 g/mol. Its IUPAC name is (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid.

Molecular Properties

Compound Name(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid
PubChem CID162538163
Molecular FormulaC40H67F15O5Si3
Molecular Weight997.20 g/mol
Exact Mass996.41
IUPAC Name(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid
SMILESC=CC[C@H](C[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C=CC(=O)O)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C
InChIInChI=1S/C40H67F15O5Si3/c1-14-15-31(58-61(25(2)3,26(4)5)21-18-35(41,42)38(47,48)49)24-33(60-63(29(10)11,30(12)13)23-20-37(45,46)40(53,54)55)32(16-17-34(56)57)59-62(27(6)7,28(8)9)22-19-36(43,44)39(50,51)52/h14,16-17,25-33H,1,15,18-24H2,2-13H3,(H,56,57)/t31-,32-,33-/m1/s1
InChIKeyVCBNGBNDVKDUSU-WRVRXEDSSA-N
XLogP15.81
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds28
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500997.20
LogP ≤ 515.81
H-Bond Donors ≤ 51
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'}

Analyze (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid?
The IUPAC name of (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid (CID 162538163) is (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid.
What is the SMILES notation for (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid?
The canonical SMILES for (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid is C=CC[C@H](C[C@@H](O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)[C@@H](C=CC(=O)O)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C)O[Si](CCC(F)(F)C(F)(F)F)(C(C)C)C(C)C.
What is the InChIKey of (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid?
The InChIKey is VCBNGBNDVKDUSU-WRVRXEDSSA-N. The full InChI is InChI=1S/C40H67F15O5Si3/c1-14-15-31(58-61(25(2)3,26(4)5)21-18-35(41,42)38(47,48)49)24-33(60-63(29(10)11,30(12)13)23-20-37(45,46)40(53,54)55)32(16-17-34(56)57)59-62(27(6)7,28(8)9)22-19-36(43,44)39(50,51)52/h14,16-17,25-33H,1,15,18-24H2,2-13H3,(H,56,57)/t31-,32-,33-/m1/s1.
What are the key properties of (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid?
(4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid has a molecular weight of 997.20 g/mol, XLogP of 15.81, 28 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7R)-4,5,7-tris[[3,3,4,4,4-pentafluorobutyl-di(propan-2-yl)silyl]oxy]deca-2,9-dienoic acid is sourced from PubChem (CID 162538163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).