3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate

C27H56O3Si — CID 168955555

IUPAC3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-8-10-15-19-25(20-16-11-9-2)22-24-29-26(28)21-17-13-12-14-18-23-30-31(6,7)27(3,4)5/h25H,8-24H2,1-7H3
InChIKeyDMWDVFDBFQEJHK-UHFFFAOYSA-N
MW456.83 g/mol
LogP9.06
Rot. Bonds20

About 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate

3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate (PubChem CID 168955555) has the molecular formula C27H56O3Si and a molecular weight of 456.83 g/mol. Its IUPAC name is 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate.

Molecular Properties

Compound Name3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate
PubChem CID168955555
Molecular FormulaC27H56O3Si
Molecular Weight456.83 g/mol
Exact Mass456.40
IUPAC Name3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CCCCCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C27H56O3Si/c1-8-10-15-19-25(20-16-11-9-2)22-24-29-26(28)21-17-13-12-14-18-23-30-31(6,7)27(3,4)5/h25H,8-24H2,1-7H3
InChIKeyDMWDVFDBFQEJHK-UHFFFAOYSA-N
XLogP9.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.83
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate 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-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate?
The IUPAC name of 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate (CID 168955555) is 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate.
What is the SMILES notation for 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate?
The canonical SMILES for 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate is CCCCCC(CCCCC)CCOC(=O)CCCCCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate?
The InChIKey is DMWDVFDBFQEJHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H56O3Si/c1-8-10-15-19-25(20-16-11-9-2)22-24-29-26(28)21-17-13-12-14-18-23-30-31(6,7)27(3,4)5/h25H,8-24H2,1-7H3.
What are the key properties of 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate?
3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate has a molecular weight of 456.83 g/mol, XLogP of 9.06, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 8-[tert-butyl(dimethyl)silyl]oxyoctanoate is sourced from PubChem (CID 168955555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).