trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one

C18H34O2Si — CID 102302225

IUPACtrans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one
SMILESC=C(C)[C@H]1CCC(=O)[C@H]1CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-14(2)15-11-12-17(19)16(15)10-8-9-13-20-21(6,7)18(3,4)5/h15-16H,1,8-13H2,2-7H3/t15-,16+/m1/s1
InChIKeyBRGMTGKHDKWYOQ-CVEARBPZSA-N
MW310.55 g/mol
LogP5.35
Rot. Bonds7

About trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one

trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one (PubChem CID 102302225) has the molecular formula C18H34O2Si and a molecular weight of 310.55 g/mol. Its IUPAC name is trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one.

Molecular Properties

Compound Nametrans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one
PubChem CID102302225
Molecular FormulaC18H34O2Si
Molecular Weight310.55 g/mol
Exact Mass310.23
IUPAC Nametrans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one
SMILESC=C(C)[C@H]1CCC(=O)[C@H]1CCCCO[Si](C)(C)C(C)(C)C
InChIInChI=1S/C18H34O2Si/c1-14(2)15-11-12-17(19)16(15)10-8-9-13-20-21(6,7)18(3,4)5/h15-16H,1,8-13H2,2-7H3/t15-,16+/m1/s1
InChIKeyBRGMTGKHDKWYOQ-CVEARBPZSA-N
XLogP5.35
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.55
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one?
The IUPAC name of trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one (CID 102302225) is trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one.
What is the SMILES notation for trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one?
The canonical SMILES for trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one is C=C(C)[C@H]1CCC(=O)[C@H]1CCCCO[Si](C)(C)C(C)(C)C.
What is the InChIKey of trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one?
The InChIKey is BRGMTGKHDKWYOQ-CVEARBPZSA-N. The full InChI is InChI=1S/C18H34O2Si/c1-14(2)15-11-12-17(19)16(15)10-8-9-13-20-21(6,7)18(3,4)5/h15-16H,1,8-13H2,2-7H3/t15-,16+/m1/s1.
What are the key properties of trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one?
trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one has a molecular weight of 310.55 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2S,3S)-2-[4-[tert-butyl(dimethyl)silyl]oxybutyl]-3-prop-1-en-2-ylcyclopentan-1-one is sourced from PubChem (CID 102302225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).