(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid

C13H18F6O4Si — CID 162339903

IUPAC(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid
SMILESC[Si](C)(C)CCC/C(=C\C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O4Si/c1-24(2,3)6-4-5-8(7-9(20)21)10(22)23-11(12(14,15)16)13(17,18)19/h7,11H,4-6H2,1-3H3,(H,20,21)/b8-7+
InChIKeyZKTOVLMLMIQXBV-BQYQJAHWSA-N
MW380.36 g/mol
LogP4.15
Rot. Bonds7

About (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid

(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid (PubChem CID 162339903) has the molecular formula C13H18F6O4Si and a molecular weight of 380.36 g/mol. Its IUPAC name is (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid
PubChem CID162339903
Molecular FormulaC13H18F6O4Si
Molecular Weight380.36 g/mol
Exact Mass380.09
IUPAC Name(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid
SMILESC[Si](C)(C)CCC/C(=C\C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C13H18F6O4Si/c1-24(2,3)6-4-5-8(7-9(20)21)10(22)23-11(12(14,15)16)13(17,18)19/h7,11H,4-6H2,1-3H3,(H,20,21)/b8-7+
InChIKeyZKTOVLMLMIQXBV-BQYQJAHWSA-N
XLogP4.15
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.36
LogP ≤ 54.15
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'}

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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-trimethylsilylhex-2-enoic acid?
The IUPAC name of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid (CID 162339903) is (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid.
What is the SMILES notation for (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid?
The canonical SMILES for (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid is C[Si](C)(C)CCC/C(=C\C(=O)O)C(=O)OC(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid?
The InChIKey is ZKTOVLMLMIQXBV-BQYQJAHWSA-N. The full InChI is InChI=1S/C13H18F6O4Si/c1-24(2,3)6-4-5-8(7-9(20)21)10(22)23-11(12(14,15)16)13(17,18)19/h7,11H,4-6H2,1-3H3,(H,20,21)/b8-7+.
What are the key properties of (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid?
(E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid has a molecular weight of 380.36 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-6-trimethylsilylhex-2-enoic acid is sourced from PubChem (CID 162339903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).