methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate

C23H42O5Si2 — CID 5379948

IUPACmethyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate
SMILESCOC(=O)CCC1=C(/C=C/C(CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C)CCC1=O
InChIInChI=1S/C23H42O5Si2/c1-18(27-29(3,4)5)10-9-11-20(28-30(6,7)8)14-12-19-13-16-22(24)21(19)15-17-23(25)26-2/h12,14,18,20H,9-11,13,15-17H2,1-8H3/b14-12+
InChIKeyQBMZLTUHQBMZPX-WYMLVPIESA-N
MW454.76 g/mol
LogP5.79
Rot. Bonds13

About methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate

methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate (PubChem CID 5379948) has the molecular formula C23H42O5Si2 and a molecular weight of 454.76 g/mol. Its IUPAC name is methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate
PubChem CID5379948
Molecular FormulaC23H42O5Si2
Molecular Weight454.76 g/mol
Exact Mass454.26
IUPAC Namemethyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate
SMILESCOC(=O)CCC1=C(/C=C/C(CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C)CCC1=O
InChIInChI=1S/C23H42O5Si2/c1-18(27-29(3,4)5)10-9-11-20(28-30(6,7)8)14-12-19-13-16-22(24)21(19)15-17-23(25)26-2/h12,14,18,20H,9-11,13,15-17H2,1-8H3/b14-12+
InChIKeyQBMZLTUHQBMZPX-WYMLVPIESA-N
XLogP5.79
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
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': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
The IUPAC name of methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate (CID 5379948) is methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate.
What is the SMILES notation for methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
The canonical SMILES for methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate is COC(=O)CCC1=C(/C=C/C(CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C)CCC1=O.
What is the InChIKey of methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
The InChIKey is QBMZLTUHQBMZPX-WYMLVPIESA-N. The full InChI is InChI=1S/C23H42O5Si2/c1-18(27-29(3,4)5)10-9-11-20(28-30(6,7)8)14-12-19-13-16-22(24)21(19)15-17-23(25)26-2/h12,14,18,20H,9-11,13,15-17H2,1-8H3/b14-12+.
What are the key properties of methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate?
methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate has a molecular weight of 454.76 g/mol, XLogP of 5.79, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[(E)-3,7-bis(trimethylsilyloxy)oct-1-enyl]-5-oxocyclopenten-1-yl]propanoate is sourced from PubChem (CID 5379948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).