7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid

C26H50O5Si — CID 21296261

IUPAC7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid
SMILESCCCCCCCCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)O
InChIInChI=1S/C26H50O5Si/c1-7-8-9-10-11-13-16-20-23(31-32(5,6)26(2,3)4)19-22(28)25(20)21(27)17-14-12-15-18-24(29)30/h20-21,23,25,27H,7-19H2,1-6H3,(H,29,30)
InChIKeyHFGWAKCHGTVHTP-UHFFFAOYSA-N
MW470.77 g/mol
LogP6.73
Rot. Bonds16

About 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid

7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid (PubChem CID 21296261) has the molecular formula C26H50O5Si and a molecular weight of 470.77 g/mol. Its IUPAC name is 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid.

Molecular Properties

Compound Name7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid
PubChem CID21296261
Molecular FormulaC26H50O5Si
Molecular Weight470.77 g/mol
Exact Mass470.34
IUPAC Name7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid
SMILESCCCCCCCCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)O
InChIInChI=1S/C26H50O5Si/c1-7-8-9-10-11-13-16-20-23(31-32(5,6)26(2,3)4)19-22(28)25(20)21(27)17-14-12-15-18-24(29)30/h20-21,23,25,27H,7-19H2,1-6H3,(H,29,30)
InChIKeyHFGWAKCHGTVHTP-UHFFFAOYSA-N
XLogP6.73
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.77
LogP ≤ 56.73
H-Bond Donors ≤ 52
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 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid?
The IUPAC name of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid (CID 21296261) is 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid.
What is the SMILES notation for 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid?
The canonical SMILES for 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid is CCCCCCCCC1C(O[Si](C)(C)C(C)(C)C)CC(=O)C1C(O)CCCCCC(=O)O.
What is the InChIKey of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid?
The InChIKey is HFGWAKCHGTVHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50O5Si/c1-7-8-9-10-11-13-16-20-23(31-32(5,6)26(2,3)4)19-22(28)25(20)21(27)17-14-12-15-18-24(29)30/h20-21,23,25,27H,7-19H2,1-6H3,(H,29,30).
What are the key properties of 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid?
7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid has a molecular weight of 470.77 g/mol, XLogP of 6.73, 16 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[tert-butyl(dimethyl)silyl]oxy-2-octyl-5-oxocyclopentyl]-7-hydroxyheptanoic acid is sourced from PubChem (CID 21296261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).