2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid

C21H40O5Si — CID 173344587

IUPAC2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid
SMILESCCC=C(CCCC(C)O[Si](C)(C)C(C)(C)C)CC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C21H40O5Si/c1-9-12-17(15-21(10-2,18(22)23)19(24)25)14-11-13-16(3)26-27(7,8)20(4,5)6/h12,16H,9-11,13-15H2,1-8H3,(H,22,23)(H,24,25)
InChIKeySINJOXTYGPEWCI-UHFFFAOYSA-N
MW400.63 g/mol
LogP5.86
Rot. Bonds12

About 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid

2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid (PubChem CID 173344587) has the molecular formula C21H40O5Si and a molecular weight of 400.63 g/mol. Its IUPAC name is 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid.

Molecular Properties

Compound Name2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid
PubChem CID173344587
Molecular FormulaC21H40O5Si
Molecular Weight400.63 g/mol
Exact Mass400.26
IUPAC Name2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid
SMILESCCC=C(CCCC(C)O[Si](C)(C)C(C)(C)C)CC(CC)(C(=O)O)C(=O)O
InChIInChI=1S/C21H40O5Si/c1-9-12-17(15-21(10-2,18(22)23)19(24)25)14-11-13-16(3)26-27(7,8)20(4,5)6/h12,16H,9-11,13-15H2,1-8H3,(H,22,23)(H,24,25)
InChIKeySINJOXTYGPEWCI-UHFFFAOYSA-N
XLogP5.86
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.63
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid?
The IUPAC name of 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid (CID 173344587) is 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid.
What is the SMILES notation for 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid?
The canonical SMILES for 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid is CCC=C(CCCC(C)O[Si](C)(C)C(C)(C)C)CC(CC)(C(=O)O)C(=O)O.
What is the InChIKey of 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid?
The InChIKey is SINJOXTYGPEWCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O5Si/c1-9-12-17(15-21(10-2,18(22)23)19(24)25)14-11-13-16(3)26-27(7,8)20(4,5)6/h12,16H,9-11,13-15H2,1-8H3,(H,22,23)(H,24,25).
What are the key properties of 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid?
2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid has a molecular weight of 400.63 g/mol, XLogP of 5.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[tert-butyl(dimethyl)silyl]oxy-2-propylideneheptyl]-2-ethylpropanedioic acid is sourced from PubChem (CID 173344587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).