3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate

C26H52O4Si — CID 170937795

IUPAC3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O4Si/c1-8-10-12-16-23(17-13-11-9-2)19-21-29-25(28)22-24(27)18-14-15-20-30-31(6,7)26(3,4)5/h23H,8-22H2,1-7H3
InChIKeyDFIBZIDVIISCMH-UHFFFAOYSA-N
MW456.78 g/mol
LogP7.85
Rot. Bonds19

About 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate

3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate (PubChem CID 170937795) has the molecular formula C26H52O4Si and a molecular weight of 456.78 g/mol. Its IUPAC name is 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate.

Molecular Properties

Compound Name3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
PubChem CID170937795
Molecular FormulaC26H52O4Si
Molecular Weight456.78 g/mol
Exact Mass456.36
IUPAC Name3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate
SMILESCCCCCC(CCCCC)CCOC(=O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O4Si/c1-8-10-12-16-23(17-13-11-9-2)19-21-29-25(28)22-24(27)18-14-15-20-30-31(6,7)26(3,4)5/h23H,8-22H2,1-7H3
InChIKeyDFIBZIDVIISCMH-UHFFFAOYSA-N
XLogP7.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.78
LogP ≤ 57.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate?
The IUPAC name of 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate (CID 170937795) is 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate.
What is the SMILES notation for 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate?
The canonical SMILES for 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate is CCCCCC(CCCCC)CCOC(=O)CC(=O)CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate?
The InChIKey is DFIBZIDVIISCMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H52O4Si/c1-8-10-12-16-23(17-13-11-9-2)19-21-29-25(28)22-24(27)18-14-15-20-30-31(6,7)26(3,4)5/h23H,8-22H2,1-7H3.
What are the key properties of 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate?
3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate has a molecular weight of 456.78 g/mol, XLogP of 7.85, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pentyloctyl 7-[tert-butyl(dimethyl)silyl]oxy-3-oxoheptanoate is sourced from PubChem (CID 170937795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).