methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate

C23H44O5Si — CID 21296220

IUPACmethyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCC1C(O[Si](C)(C)CCCC)CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C23H44O5Si/c1-6-8-13-18-21(28-29(4,5)16-9-7-2)17-20(25)23(18)19(24)14-11-10-12-15-22(26)27-3/h18-19,21,23-24H,6-17H2,1-5H3
InChIKeyWTXXGIDAIQCIAY-UHFFFAOYSA-N
MW428.69 g/mol
LogP5.26
Rot. Bonds15

About methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate

methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate (PubChem CID 21296220) has the molecular formula C23H44O5Si and a molecular weight of 428.69 g/mol. Its IUPAC name is methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate.

Molecular Properties

Compound Namemethyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate
PubChem CID21296220
Molecular FormulaC23H44O5Si
Molecular Weight428.69 g/mol
Exact Mass428.30
IUPAC Namemethyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate
SMILESCCCCC1C(O[Si](C)(C)CCCC)CC(=O)C1C(O)CCCCCC(=O)OC
InChIInChI=1S/C23H44O5Si/c1-6-8-13-18-21(28-29(4,5)16-9-7-2)17-20(25)23(18)19(24)14-11-10-12-15-22(26)27-3/h18-19,21,23-24H,6-17H2,1-5H3
InChIKeyWTXXGIDAIQCIAY-UHFFFAOYSA-N
XLogP5.26
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.69
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate?
The IUPAC name of methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate (CID 21296220) is methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate.
What is the SMILES notation for methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate?
The canonical SMILES for methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate is CCCCC1C(O[Si](C)(C)CCCC)CC(=O)C1C(O)CCCCCC(=O)OC.
What is the InChIKey of methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate?
The InChIKey is WTXXGIDAIQCIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O5Si/c1-6-8-13-18-21(28-29(4,5)16-9-7-2)17-20(25)23(18)19(24)14-11-10-12-15-22(26)27-3/h18-19,21,23-24H,6-17H2,1-5H3.
What are the key properties of methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate?
methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate has a molecular weight of 428.69 g/mol, XLogP of 5.26, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[2-butyl-3-[butyl(dimethyl)silyl]oxy-5-oxocyclopentyl]-7-hydroxyheptanoate is sourced from PubChem (CID 21296220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).