3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid

C22H42O5Si — CID 132941023

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid
SMILESC=CCCCCCCCCCOC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-7-8-9-10-11-12-13-14-15-16-26-21(25)18-19(17-20(23)24)27-28(5,6)22(2,3)4/h7,19H,1,8-18H2,2-6H3,(H,23,24)
InChIKeyBWHWMGLWKKUYAY-UHFFFAOYSA-N
MW414.66 g/mol
LogP6.09
Rot. Bonds16

About 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid (PubChem CID 132941023) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid
PubChem CID132941023
Molecular FormulaC22H42O5Si
Molecular Weight414.66 g/mol
Exact Mass414.28
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid
SMILESC=CCCCCCCCCCOC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C22H42O5Si/c1-7-8-9-10-11-12-13-14-15-16-26-21(25)18-19(17-20(23)24)27-28(5,6)22(2,3)4/h7,19H,1,8-18H2,2-6H3,(H,23,24)
InChIKeyBWHWMGLWKKUYAY-UHFFFAOYSA-N
XLogP6.09
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.66
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic 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 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid (CID 132941023) is 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid is C=CCCCCCCCCCOC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid?
The InChIKey is BWHWMGLWKKUYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-7-8-9-10-11-12-13-14-15-16-26-21(25)18-19(17-20(23)24)27-28(5,6)22(2,3)4/h7,19H,1,8-18H2,2-6H3,(H,23,24).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid has a molecular weight of 414.66 g/mol, XLogP of 6.09, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-undec-10-enoxypentanoic acid is sourced from PubChem (CID 132941023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).