7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

C26H48O4Si — CID 18636777

IUPAC7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC[C@H](CCC1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h18,22-23H,7-17,19-20H2,1-6H3,(H,28,29)/t22-,23-/m1/s1
InChIKeyKTEYQKGZNTVJNO-DHIUTWEWSA-N
MW452.75 g/mol
LogP7.68
Rot. Bonds16

About 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid

7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (PubChem CID 18636777) has the molecular formula C26H48O4Si and a molecular weight of 452.75 g/mol. Its IUPAC name is 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
PubChem CID18636777
Molecular FormulaC26H48O4Si
Molecular Weight452.75 g/mol
Exact Mass452.33
IUPAC Name7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid
SMILESCCCCC[C@H](CCC1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H48O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h18,22-23H,7-17,19-20H2,1-6H3,(H,28,29)/t22-,23-/m1/s1
InChIKeyKTEYQKGZNTVJNO-DHIUTWEWSA-N
XLogP7.68
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.75
LogP ≤ 57.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The IUPAC name of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid (CID 18636777) is 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid.
What is the SMILES notation for 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The canonical SMILES for 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is CCCCC[C@H](CCC1=CCC(=O)[C@@H]1CCCCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
The InChIKey is KTEYQKGZNTVJNO-DHIUTWEWSA-N. The full InChI is InChI=1S/C26H48O4Si/c1-7-8-11-14-22(30-31(5,6)26(2,3)4)19-17-21-18-20-24(27)23(21)15-12-9-10-13-16-25(28)29/h18,22-23H,7-17,19-20H2,1-6H3,(H,28,29)/t22-,23-/m1/s1.
What are the key properties of 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid?
7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid has a molecular weight of 452.75 g/mol, XLogP of 7.68, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[(3R)-3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]heptanoic acid is sourced from PubChem (CID 18636777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).