cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one

C16H30O2Si — CID 11196813

IUPACcis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)[C@H]1C
InChIInChI=1S/C16H30O2Si/c1-12(14-8-9-15(17)13(14)2)10-11-18-19(6,7)16(3,4)5/h13-14H,1,8-11H2,2-7H3/t13-,14-/m0/s1
InChIKeyJTJQVWCJTMRFKV-KBPBESRZSA-N
MW282.50 g/mol
LogP4.57
Rot. Bonds5

About cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one

cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one (PubChem CID 11196813) has the molecular formula C16H30O2Si and a molecular weight of 282.50 g/mol. Its IUPAC name is cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one.

Molecular Properties

Compound Namecis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one
PubChem CID11196813
Molecular FormulaC16H30O2Si
Molecular Weight282.50 g/mol
Exact Mass282.20
IUPAC Namecis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)[C@H]1C
InChIInChI=1S/C16H30O2Si/c1-12(14-8-9-15(17)13(14)2)10-11-18-19(6,7)16(3,4)5/h13-14H,1,8-11H2,2-7H3/t13-,14-/m0/s1
InChIKeyJTJQVWCJTMRFKV-KBPBESRZSA-N
XLogP4.57
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.50
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one?
The IUPAC name of cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one (CID 11196813) is cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one.
What is the SMILES notation for cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one?
The canonical SMILES for cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one is C=C(CCO[Si](C)(C)C(C)(C)C)[C@@H]1CCC(=O)[C@H]1C.
What is the InChIKey of cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one?
The InChIKey is JTJQVWCJTMRFKV-KBPBESRZSA-N. The full InChI is InChI=1S/C16H30O2Si/c1-12(14-8-9-15(17)13(14)2)10-11-18-19(6,7)16(3,4)5/h13-14H,1,8-11H2,2-7H3/t13-,14-/m0/s1.
What are the key properties of cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one?
cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one has a molecular weight of 282.50 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3R)-3-[4-[tert-butyl(dimethyl)silyl]oxybut-1-en-2-yl]-2-methylcyclopentan-1-one is sourced from PubChem (CID 11196813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).