methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate

C23H42O5Si2 — CID 5379949

IUPACmethyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate
SMILESCOC(=O)CCC1=C(/C=C/C(CCCCCO[Si](C)(C)C)O[Si](C)(C)C)CCC1=O
InChIInChI=1S/C23H42O5Si2/c1-26-23(25)17-15-21-19(13-16-22(21)24)12-14-20(28-30(5,6)7)11-9-8-10-18-27-29(2,3)4/h12,14,20H,8-11,13,15-18H2,1-7H3/b14-12+
InChIKeyCRAUCIDURDOQBD-WYMLVPIESA-N
MW454.76 g/mol
LogP5.79
Rot. Bonds14

About methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate

methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate (PubChem CID 5379949) has the molecular formula C23H42O5Si2 and a molecular weight of 454.76 g/mol. Its IUPAC name is methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate
PubChem CID5379949
Molecular FormulaC23H42O5Si2
Molecular Weight454.76 g/mol
Exact Mass454.26
IUPAC Namemethyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate
SMILESCOC(=O)CCC1=C(/C=C/C(CCCCCO[Si](C)(C)C)O[Si](C)(C)C)CCC1=O
InChIInChI=1S/C23H42O5Si2/c1-26-23(25)17-15-21-19(13-16-22(21)24)12-14-20(28-30(5,6)7)11-9-8-10-18-27-29(2,3)4/h12,14,20H,8-11,13,15-18H2,1-7H3/b14-12+
InChIKeyCRAUCIDURDOQBD-WYMLVPIESA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.76
LogP ≤ 55.79
H-Bond Donors ≤ 50
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 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate (CID 5379949) is methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate is COC(=O)CCC1=C(/C=C/C(CCCCCO[Si](C)(C)C)O[Si](C)(C)C)CCC1=O.
What is the InChIKey of methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
The InChIKey is CRAUCIDURDOQBD-WYMLVPIESA-N. The full InChI is InChI=1S/C23H42O5Si2/c1-26-23(25)17-15-21-19(13-16-22(21)24)12-14-20(28-30(5,6)7)11-9-8-10-18-27-29(2,3)4/h12,14,20H,8-11,13,15-18H2,1-7H3/b14-12+.
What are the key properties of methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate has a molecular weight of 454.76 g/mol, XLogP of 5.79, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-3,8-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate is sourced from PubChem (CID 5379949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).