3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid

C27H52O5Si — CID 164898637

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid
SMILESCCCC(CCC1C(C)CCCC1(C)C)COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si/c1-10-12-21(14-15-23-20(2)13-11-16-27(23,6)7)19-31-25(30)18-22(17-24(28)29)32-33(8,9)26(3,4)5/h20-23H,10-19H2,1-9H3,(H,28,29)
InChIKeyIBBNASBLRYOGFB-UHFFFAOYSA-N
MW484.79 g/mol
LogP7.44
Rot. Bonds13

About 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid (PubChem CID 164898637) has the molecular formula C27H52O5Si and a molecular weight of 484.79 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid
PubChem CID164898637
Molecular FormulaC27H52O5Si
Molecular Weight484.79 g/mol
Exact Mass484.36
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid
SMILESCCCC(CCC1C(C)CCCC1(C)C)COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H52O5Si/c1-10-12-21(14-15-23-20(2)13-11-16-27(23,6)7)19-31-25(30)18-22(17-24(28)29)32-33(8,9)26(3,4)5/h20-23H,10-19H2,1-9H3,(H,28,29)
InChIKeyIBBNASBLRYOGFB-UHFFFAOYSA-N
XLogP7.44
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.79
LogP ≤ 57.44
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-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid (CID 164898637) is 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid is CCCC(CCC1C(C)CCCC1(C)C)COC(=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-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid?
The InChIKey is IBBNASBLRYOGFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H52O5Si/c1-10-12-21(14-15-23-20(2)13-11-16-27(23,6)7)19-31-25(30)18-22(17-24(28)29)32-33(8,9)26(3,4)5/h20-23H,10-19H2,1-9H3,(H,28,29).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-5-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid has a molecular weight of 484.79 g/mol, XLogP of 7.44, 13 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-[2-[2-(2,2,6-trimethylcyclohexyl)ethyl]pentoxy]pentanoic acid is sourced from PubChem (CID 164898637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).