methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate

C21H38O4Si — CID 101491500

IUPACmethyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate
SMILESCOC(=O)CCCCCCCC1=C(CO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C21H38O4Si/c1-21(2,3)26(5,6)25-16-17-14-15-19(22)18(17)12-10-8-7-9-11-13-20(23)24-4/h7-16H2,1-6H3
InChIKeyVXHSHIPWFOMINZ-UHFFFAOYSA-N
MW382.62 g/mol
LogP5.57
Rot. Bonds11

About methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate

methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate (PubChem CID 101491500) has the molecular formula C21H38O4Si and a molecular weight of 382.62 g/mol. Its IUPAC name is methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate
PubChem CID101491500
Molecular FormulaC21H38O4Si
Molecular Weight382.62 g/mol
Exact Mass382.25
IUPAC Namemethyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate
SMILESCOC(=O)CCCCCCCC1=C(CO[Si](C)(C)C(C)(C)C)CCC1=O
InChIInChI=1S/C21H38O4Si/c1-21(2,3)26(5,6)25-16-17-14-15-19(22)18(17)12-10-8-7-9-11-13-20(23)24-4/h7-16H2,1-6H3
InChIKeyVXHSHIPWFOMINZ-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.62
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate with MolForge

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Related Compounds

(R)-Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 11024659
Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10991861
methyl 7-[(3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 14731773
methyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-6-oxoheptanoate
CID 10384421
(R)-Methyl 7-(5-oxo-3-((triethylsilyl)oxy)cyclopent-1-en-1-yl)heptanoate
CID 10832001
methyl 7-[(3S)-5-oxo-3-triethylsilyloxycyclopenten-1-yl]heptanoate
CID 99773975
methyl (1Z)-2-trimethylsilyloxycyclododecene-1-carboxylate
CID 10567132
Methyl 7-(3-((tert-butyldimethylsilyl)oxy)-5-oxocyclopent-1-en-1-yl)heptanoate
CID 4653916
butyl 7-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]heptanoate
CID 11133051
Methyl 7-(5-oxo-3-trimethylsilyloxycyclopenten-1-yl)heptanoate
CID 13066587
methyl 7-[(3R)-5-oxo-3-trimethylsilyloxycyclopenten-1-yl]heptanoate
CID 13066588
Methyl 6-[2-[tert-butyl(dimethyl)silyl]oxy-5-oxocyclopenten-1-yl]-2-methylhexanoate
CID 19607077

Frequently Asked Questions

What is the IUPAC name of methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate?
The IUPAC name of methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate (CID 101491500) is methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate.
What is the SMILES notation for methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate?
The canonical SMILES for methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate is COC(=O)CCCCCCCC1=C(CO[Si](C)(C)C(C)(C)C)CCC1=O.
What is the InChIKey of methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate?
The InChIKey is VXHSHIPWFOMINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38O4Si/c1-21(2,3)26(5,6)25-16-17-14-15-19(22)18(17)12-10-8-7-9-11-13-20(23)24-4/h7-16H2,1-6H3.
What are the key properties of methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate?
methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate has a molecular weight of 382.62 g/mol, XLogP of 5.57, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-oxocyclopenten-1-yl]octanoate is sourced from PubChem (CID 101491500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).