(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one

C15H22OSi — CID 11961874

IUPAC(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
SMILESC#CC[C@@H]1C=C([Si](C)(C)C)C(=O)C[C@H]1CC=C
InChIInChI=1S/C15H22OSi/c1-6-8-12-10-14(16)15(17(3,4)5)11-13(12)9-7-2/h2,6,11-13H,1,8-10H2,3-5H3/t12-,13-/m1/s1
InChIKeyNOHFJHPSQZGHSG-CHWSQXEVSA-N
MW246.43 g/mol
LogP3.59
Rot. Bonds4

About (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one

(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one (PubChem CID 11961874) has the molecular formula C15H22OSi and a molecular weight of 246.43 g/mol. Its IUPAC name is (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one.

Molecular Properties

Compound Name(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
PubChem CID11961874
Molecular FormulaC15H22OSi
Molecular Weight246.43 g/mol
Exact Mass246.14
IUPAC Name(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one
SMILESC#CC[C@@H]1C=C([Si](C)(C)C)C(=O)C[C@H]1CC=C
InChIInChI=1S/C15H22OSi/c1-6-8-12-10-14(16)15(17(3,4)5)11-13(12)9-7-2/h2,6,11-13H,1,8-10H2,3-5H3/t12-,13-/m1/s1
InChIKeyNOHFJHPSQZGHSG-CHWSQXEVSA-N
XLogP3.59
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.43
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
The IUPAC name of (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one (CID 11961874) is (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one.
What is the SMILES notation for (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
The canonical SMILES for (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one is C#CC[C@@H]1C=C([Si](C)(C)C)C(=O)C[C@H]1CC=C.
What is the InChIKey of (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
The InChIKey is NOHFJHPSQZGHSG-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H22OSi/c1-6-8-12-10-14(16)15(17(3,4)5)11-13(12)9-7-2/h2,6,11-13H,1,8-10H2,3-5H3/t12-,13-/m1/s1.
What are the key properties of (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one?
(4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one has a molecular weight of 246.43 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-5-prop-2-enyl-4-prop-2-ynyl-2-trimethylsilylcyclohex-2-en-1-one is sourced from PubChem (CID 11961874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).