(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid

C22H40O6Si — CID 141075927

IUPAC(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)OCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H40O6Si/c1-5-9-13-19(17-20(23)24)22(26)27-18-21(25)28-29(14-10-6-2,15-11-7-3)16-12-8-4/h17H,5-16,18H2,1-4H3,(H,23,24)/b19-17+
InChIKeyZMHZBFYUSODTHV-HTXNQAPBSA-N
MW428.64 g/mol
LogP5.62
Rot. Bonds17

About (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid

(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid (PubChem CID 141075927) has the molecular formula C22H40O6Si and a molecular weight of 428.64 g/mol. Its IUPAC name is (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid
PubChem CID141075927
Molecular FormulaC22H40O6Si
Molecular Weight428.64 g/mol
Exact Mass428.26
IUPAC Name(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid
SMILESCCCC/C(=C\C(=O)O)C(=O)OCC(=O)O[Si](CCCC)(CCCC)CCCC
InChIInChI=1S/C22H40O6Si/c1-5-9-13-19(17-20(23)24)22(26)27-18-21(25)28-29(14-10-6-2,15-11-7-3)16-12-8-4/h17H,5-16,18H2,1-4H3,(H,23,24)/b19-17+
InChIKeyZMHZBFYUSODTHV-HTXNQAPBSA-N
XLogP5.62
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.64
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid?
The IUPAC name of (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid (CID 141075927) is (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid.
What is the SMILES notation for (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid?
The canonical SMILES for (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid is CCCC/C(=C\C(=O)O)C(=O)OCC(=O)O[Si](CCCC)(CCCC)CCCC.
What is the InChIKey of (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid?
The InChIKey is ZMHZBFYUSODTHV-HTXNQAPBSA-N. The full InChI is InChI=1S/C22H40O6Si/c1-5-9-13-19(17-20(23)24)22(26)27-18-21(25)28-29(14-10-6-2,15-11-7-3)16-12-8-4/h17H,5-16,18H2,1-4H3,(H,23,24)/b19-17+.
What are the key properties of (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid?
(E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid has a molecular weight of 428.64 g/mol, XLogP of 5.62, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-oxo-2-tributylsilyloxyethoxy)carbonylhept-2-enoic acid is sourced from PubChem (CID 141075927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).