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

C27H54O5Si — CID 164898638

IUPAC3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O5Si/c1-8-10-12-14-15-17-19-23(18-16-13-11-9-2)22-31-26(30)21-24(20-25(28)29)32-33(6,7)27(3,4)5/h23-24H,8-22H2,1-7H3,(H,28,29)
InChIKeyRIWSCDLJGRNOTA-UHFFFAOYSA-N
MW486.81 g/mol
LogP8.12
Rot. Bonds20

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

3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid (PubChem CID 164898638) has the molecular formula C27H54O5Si and a molecular weight of 486.81 g/mol. Its IUPAC name is 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid.

Molecular Properties

Compound Name3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid
PubChem CID164898638
Molecular FormulaC27H54O5Si
Molecular Weight486.81 g/mol
Exact Mass486.37
IUPAC Name3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid
SMILESCCCCCCCCC(CCCCCC)COC(=O)CC(CC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H54O5Si/c1-8-10-12-14-15-17-19-23(18-16-13-11-9-2)22-31-26(30)21-24(20-25(28)29)32-33(6,7)27(3,4)5/h23-24H,8-22H2,1-7H3,(H,28,29)
InChIKeyRIWSCDLJGRNOTA-UHFFFAOYSA-N
XLogP8.12
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.81
LogP ≤ 58.12
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'}

Analyze 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic 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-(2-hexyldecoxy)-5-oxopentanoic acid?
The IUPAC name of 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid (CID 164898638) is 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid.
What is the SMILES notation for 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid?
The canonical SMILES for 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid is CCCCCCCCC(CCCCCC)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-hexyldecoxy)-5-oxopentanoic acid?
The InChIKey is RIWSCDLJGRNOTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O5Si/c1-8-10-12-14-15-17-19-23(18-16-13-11-9-2)22-31-26(30)21-24(20-25(28)29)32-33(6,7)27(3,4)5/h23-24H,8-22H2,1-7H3,(H,28,29).
What are the key properties of 3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid?
3-[tert-butyl(dimethyl)silyl]oxy-5-(2-hexyldecoxy)-5-oxopentanoic acid has a molecular weight of 486.81 g/mol, XLogP of 8.12, 20 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-hexyldecoxy)-5-oxopentanoic acid is sourced from PubChem (CID 164898638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).