3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one

C20H38O3Si — CID 70615316

IUPAC3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one
SMILESCCCCC[C@@H](C=CC1CCC(=O)C1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-7-8-9-10-17(23-24(5,6)20(2,3)4)13-11-16-12-14-19(22)18(16)15-21/h11,13,16-18,21H,7-10,12,14-15H2,1-6H3/t16?,17-,18?/m0/s1
InChIKeyRJFBOMKYCFNBOP-ADKAHSJRSA-N
MW354.61 g/mol
LogP5.10
Rot. Bonds9

About 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one

3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one (PubChem CID 70615316) has the molecular formula C20H38O3Si and a molecular weight of 354.61 g/mol. Its IUPAC name is 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one.

Molecular Properties

Compound Name3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one
PubChem CID70615316
Molecular FormulaC20H38O3Si
Molecular Weight354.61 g/mol
Exact Mass354.26
IUPAC Name3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one
SMILESCCCCC[C@@H](C=CC1CCC(=O)C1CO)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C20H38O3Si/c1-7-8-9-10-17(23-24(5,6)20(2,3)4)13-11-16-12-14-19(22)18(16)15-21/h11,13,16-18,21H,7-10,12,14-15H2,1-6H3/t16?,17-,18?/m0/s1
InChIKeyRJFBOMKYCFNBOP-ADKAHSJRSA-N
XLogP5.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.61
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one?
The IUPAC name of 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one (CID 70615316) is 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one.
What is the SMILES notation for 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one?
The canonical SMILES for 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one is CCCCC[C@@H](C=CC1CCC(=O)C1CO)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one?
The InChIKey is RJFBOMKYCFNBOP-ADKAHSJRSA-N. The full InChI is InChI=1S/C20H38O3Si/c1-7-8-9-10-17(23-24(5,6)20(2,3)4)13-11-16-12-14-19(22)18(16)15-21/h11,13,16-18,21H,7-10,12,14-15H2,1-6H3/t16?,17-,18?/m0/s1.
What are the key properties of 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one?
3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one has a molecular weight of 354.61 g/mol, XLogP of 5.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S)-3-[tert-butyl(dimethyl)silyl]oxyoct-1-enyl]-2-(hydroxymethyl)cyclopentan-1-one is sourced from PubChem (CID 70615316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).