7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid

C28H52O4Si — CID 70601329

IUPAC7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(CCC1CCC(=O)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O4Si/c1-9-10-21-28(5,6)25(32-33(7,8)27(2,3)4)20-18-22-17-19-24(29)23(22)15-13-11-12-14-16-26(30)31/h11,13,22-23,25H,9-10,12,14-21H2,1-8H3,(H,30,31)
InChIKeyWYDYRTTUEXWZKH-UHFFFAOYSA-N
MW480.81 g/mol
LogP8.17
Rot. Bonds15

About 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid

7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid (PubChem CID 70601329) has the molecular formula C28H52O4Si and a molecular weight of 480.81 g/mol. Its IUPAC name is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid.

Molecular Properties

Compound Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid
PubChem CID70601329
Molecular FormulaC28H52O4Si
Molecular Weight480.81 g/mol
Exact Mass480.36
IUPAC Name7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid
SMILESCCCCC(C)(C)C(CCC1CCC(=O)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C28H52O4Si/c1-9-10-21-28(5,6)25(32-33(7,8)27(2,3)4)20-18-22-17-19-24(29)23(22)15-13-11-12-14-16-26(30)31/h11,13,22-23,25H,9-10,12,14-21H2,1-8H3,(H,30,31)
InChIKeyWYDYRTTUEXWZKH-UHFFFAOYSA-N
XLogP8.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.81
LogP ≤ 58.17
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-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid?
The IUPAC name of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid (CID 70601329) is 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid.
What is the SMILES notation for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid?
The canonical SMILES for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid is CCCCC(C)(C)C(CCC1CCC(=O)C1CC=CCCCC(=O)O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid?
The InChIKey is WYDYRTTUEXWZKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52O4Si/c1-9-10-21-28(5,6)25(32-33(7,8)27(2,3)4)20-18-22-17-19-24(29)23(22)15-13-11-12-14-16-26(30)31/h11,13,22-23,25H,9-10,12,14-21H2,1-8H3,(H,30,31).
What are the key properties of 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid?
7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid has a molecular weight of 480.81 g/mol, XLogP of 8.17, 15 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[3-[tert-butyl(dimethyl)silyl]oxy-4,4-dimethyloctyl]-5-oxocyclopentyl]hept-5-enoic acid is sourced from PubChem (CID 70601329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).