3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid

C31H62O5Si — CID 164898636

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O5Si/c1-8-10-12-14-16-17-19-21-23-27(22-20-18-15-13-11-9-2)26-35-30(34)25-28(24-29(32)33)36-37(6,7)31(3,4)5/h27-28H,8-26H2,1-7H3,(H,32,33)
InChIKeySRFIKAPYSIJVGE-UHFFFAOYSA-N
MW542.92 g/mol
LogP9.68
Rot. Bonds24

About 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid

3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid (PubChem CID 164898636) has the molecular formula C31H62O5Si and a molecular weight of 542.92 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid
PubChem CID164898636
Molecular FormulaC31H62O5Si
Molecular Weight542.92 g/mol
Exact Mass542.44
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCCCC(CCCCCCCC)COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H62O5Si/c1-8-10-12-14-16-17-19-21-23-27(22-20-18-15-13-11-9-2)26-35-30(34)25-28(24-29(32)33)36-37(6,7)31(3,4)5/h27-28H,8-26H2,1-7H3,(H,32,33)
InChIKeySRFIKAPYSIJVGE-UHFFFAOYSA-N
XLogP9.68
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.92
LogP ≤ 59.68
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid (CID 164898636) is 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid is CCCCCCCCCCC(CCCCCCCC)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-(2-octyldodecoxy)-5-oxopentanoic acid?
The InChIKey is SRFIKAPYSIJVGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62O5Si/c1-8-10-12-14-16-17-19-21-23-27(22-20-18-15-13-11-9-2)26-35-30(34)25-28(24-29(32)33)36-37(6,7)31(3,4)5/h27-28H,8-26H2,1-7H3,(H,32,33).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-5-(2-octyldodecoxy)-5-oxopentanoic acid has a molecular weight of 542.92 g/mol, XLogP of 9.68, 24 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-(2-octyldodecoxy)-5-oxopentanoic acid is sourced from PubChem (CID 164898636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).