7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

C26H44O4Si — CID 18636879

IUPAC7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/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/h9,13,18,22-23H,7-8,11-12,14-17,19-20H2,1-6H3,(H,28,29)/t10?,22?,23-/m1/s1
InChIKeyWONVWDINLOTFMO-YPVQWTEASA-N
MW448.72 g/mol
LogP7.22
Rot. Bonds14

About 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid

7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (PubChem CID 18636879) has the molecular formula C26H44O4Si and a molecular weight of 448.72 g/mol. Its IUPAC name is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.

Molecular Properties

Compound Name7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
PubChem CID18636879
Molecular FormulaC26H44O4Si
Molecular Weight448.72 g/mol
Exact Mass448.30
IUPAC Name7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid
SMILESCCCCCC(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H44O4Si/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/h9,13,18,22-23H,7-8,11-12,14-17,19-20H2,1-6H3,(H,28,29)/t10?,22?,23-/m1/s1
InChIKeyWONVWDINLOTFMO-YPVQWTEASA-N
XLogP7.22
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.72
LogP ≤ 57.22
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-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The IUPAC name of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid (CID 18636879) is 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid.
What is the SMILES notation for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The canonical SMILES for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is CCCCCC(CCC1=CCC(=O)[C@@H]1CCC=C=CCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
The InChIKey is WONVWDINLOTFMO-YPVQWTEASA-N. The full InChI is InChI=1S/C26H44O4Si/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/h9,13,18,22-23H,7-8,11-12,14-17,19-20H2,1-6H3,(H,28,29)/t10?,22?,23-/m1/s1.
What are the key properties of 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid?
7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid has a molecular weight of 448.72 g/mol, XLogP of 7.22, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1R)-2-[3-[tert-butyl(dimethyl)silyl]oxyoctyl]-5-oxocyclopent-2-en-1-yl]hepta-3,4-dienoic acid is sourced from PubChem (CID 18636879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).