methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate

C23H44O5Si2 — CID 5374692

IUPACmethyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate
SMILESCCCCCC(=O)/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC
InChIInChI=1S/C23H44O5Si2/c1-9-10-11-12-18(24)13-14-19-20(15-16-23(25)26-2)22(28-30(6,7)8)17-21(19)27-29(3,4)5/h13-14,19-22H,9-12,15-17H2,1-8H3/b14-13+
InChIKeyNTMGJMGDSPGQCQ-BUHFOSPRSA-N
MW456.77 g/mol
LogP5.72
Rot. Bonds13

About methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate

methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate (PubChem CID 5374692) has the molecular formula C23H44O5Si2 and a molecular weight of 456.77 g/mol. Its IUPAC name is methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate.

Molecular Properties

Compound Namemethyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate
PubChem CID5374692
Molecular FormulaC23H44O5Si2
Molecular Weight456.77 g/mol
Exact Mass456.27
IUPAC Namemethyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate
SMILESCCCCCC(=O)/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC
InChIInChI=1S/C23H44O5Si2/c1-9-10-11-12-18(24)13-14-19-20(15-16-23(25)26-2)22(28-30(6,7)8)17-21(19)27-29(3,4)5/h13-14,19-22H,9-12,15-17H2,1-8H3/b14-13+
InChIKeyNTMGJMGDSPGQCQ-BUHFOSPRSA-N
XLogP5.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.77
LogP ≤ 55.72
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate?
The IUPAC name of methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate (CID 5374692) is methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate.
What is the SMILES notation for methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate?
The canonical SMILES for methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate is CCCCCC(=O)/C=C/C1C(O[Si](C)(C)C)CC(O[Si](C)(C)C)C1CCC(=O)OC.
What is the InChIKey of methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate?
The InChIKey is NTMGJMGDSPGQCQ-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H44O5Si2/c1-9-10-11-12-18(24)13-14-19-20(15-16-23(25)26-2)22(28-30(6,7)8)17-21(19)27-29(3,4)5/h13-14,19-22H,9-12,15-17H2,1-8H3/b14-13+.
What are the key properties of methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate?
methyl 3-[2-[(E)-3-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate has a molecular weight of 456.77 g/mol, XLogP of 5.72, 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-oxooct-1-enyl]-3,5-bis(trimethylsilyloxy)cyclopentyl]propanoate is sourced from PubChem (CID 5374692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).