3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid

C28H56O5Si — CID 164898641

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid
SMILESCCCCC(CC)CC(COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(CC)CCCC
InChIInChI=1S/C28H56O5Si/c1-10-14-16-22(12-3)18-24(23(13-4)17-15-11-2)21-32-27(31)20-25(19-26(29)30)33-34(8,9)28(5,6)7/h22-25H,10-21H2,1-9H3,(H,29,30)
InChIKeyPVJHYEXXQMWGON-UHFFFAOYSA-N
MW500.84 g/mol
LogP8.22
Rot. Bonds19

About 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid (PubChem CID 164898641) has the molecular formula C28H56O5Si and a molecular weight of 500.84 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid
PubChem CID164898641
Molecular FormulaC28H56O5Si
Molecular Weight500.84 g/mol
Exact Mass500.39
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid
SMILESCCCCC(CC)CC(COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(CC)CCCC
InChIInChI=1S/C28H56O5Si/c1-10-14-16-22(12-3)18-24(23(13-4)17-15-11-2)21-32-27(31)20-25(19-26(29)30)33-34(8,9)28(5,6)7/h22-25H,10-21H2,1-9H3,(H,29,30)
InChIKeyPVJHYEXXQMWGON-UHFFFAOYSA-N
XLogP8.22
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.84
LogP ≤ 58.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid (CID 164898641) is 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid is CCCCC(CC)CC(COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C)C(CC)CCCC.
What is the InChIKey of 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid?
The InChIKey is PVJHYEXXQMWGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O5Si/c1-10-14-16-22(12-3)18-24(23(13-4)17-15-11-2)21-32-27(31)20-25(19-26(29)30)33-34(8,9)28(5,6)7/h22-25H,10-21H2,1-9H3,(H,29,30).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-5-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid has a molecular weight of 500.84 g/mol, XLogP of 8.22, 19 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-(4-ethyl-2-heptan-3-yloctoxy)-5-oxopentanoic acid is sourced from PubChem (CID 164898641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).