(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid

C19H36F6O7Si4 — CID 162339077

IUPAC(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCC/C(=C\C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-14(13-15(26)27)16(28)29-17(18(20,21)22)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,26,27)/b14-13+
InChIKeyYWOGYYYFZGGCTN-BUHFOSPRSA-N
MW602.82 g/mol
LogP6.31
Rot. Bonds13

About (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid

(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid (PubChem CID 162339077) has the molecular formula C19H36F6O7Si4 and a molecular weight of 602.82 g/mol. Its IUPAC name is (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
PubChem CID162339077
Molecular FormulaC19H36F6O7Si4
Molecular Weight602.82 g/mol
Exact Mass602.14
IUPAC Name(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid
SMILESC[Si](C)(C)O[Si](CCC/C(=C\C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-14(13-15(26)27)16(28)29-17(18(20,21)22)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,26,27)/b14-13+
InChIKeyYWOGYYYFZGGCTN-BUHFOSPRSA-N
XLogP6.31
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.82
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
The IUPAC name of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid (CID 162339077) is (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid.
What is the SMILES notation for (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
The canonical SMILES for (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid is C[Si](C)(C)O[Si](CCC/C(=C\C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F)(O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
The InChIKey is YWOGYYYFZGGCTN-BUHFOSPRSA-N. The full InChI is InChI=1S/C19H36F6O7Si4/c1-33(2,3)30-36(31-34(4,5)6,32-35(7,8)9)12-10-11-14(13-15(26)27)16(28)29-17(18(20,21)22)19(23,24)25/h13,17H,10-12H2,1-9H3,(H,26,27)/b14-13+.
What are the key properties of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid?
(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid has a molecular weight of 602.82 g/mol, XLogP of 6.31, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-tris(trimethylsilyloxy)silylhex-2-enoic acid is sourced from PubChem (CID 162339077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).