(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one

C17H30OSi — CID 10660273

IUPAC(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1C(C[Si](C)(C)C)=CC[C@@H](C)C1(C)C
InChIInChI=1S/C17H30OSi/c1-13-8-10-15(12-19(5,6)7)16(17(13,3)4)11-9-14(2)18/h9-11,13,16H,8,12H2,1-7H3/b11-9+/t13-,16-/m1/s1
InChIKeyFJIVTOXENGBOKZ-DHBBHTRVSA-N
MW278.51 g/mol
LogP5.08
Rot. Bonds4

About (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one

(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one (PubChem CID 10660273) has the molecular formula C17H30OSi and a molecular weight of 278.51 g/mol. Its IUPAC name is (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one
PubChem CID10660273
Molecular FormulaC17H30OSi
Molecular Weight278.51 g/mol
Exact Mass278.21
IUPAC Name(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/[C@@H]1C(C[Si](C)(C)C)=CC[C@@H](C)C1(C)C
InChIInChI=1S/C17H30OSi/c1-13-8-10-15(12-19(5,6)7)16(17(13,3)4)11-9-14(2)18/h9-11,13,16H,8,12H2,1-7H3/b11-9+/t13-,16-/m1/s1
InChIKeyFJIVTOXENGBOKZ-DHBBHTRVSA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500278.51
LogP ≤ 55.08
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one (CID 10660273) is (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one is CC(=O)/C=C/[C@@H]1C(C[Si](C)(C)C)=CC[C@@H](C)C1(C)C.
What is the InChIKey of (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one?
The InChIKey is FJIVTOXENGBOKZ-DHBBHTRVSA-N. The full InChI is InChI=1S/C17H30OSi/c1-13-8-10-15(12-19(5,6)7)16(17(13,3)4)11-9-14(2)18/h9-11,13,16H,8,12H2,1-7H3/b11-9+/t13-,16-/m1/s1.
What are the key properties of (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one?
(E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one has a molecular weight of 278.51 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(1S,5R)-5,6,6-trimethyl-2-(trimethylsilylmethyl)cyclohex-2-en-1-yl]but-3-en-2-one is sourced from PubChem (CID 10660273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).