(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one

C17H30O2Si — CID 10637589

IUPAC(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C17H30O2Si/c1-13(18)11-12-15-9-8-10-16(14(15)2)19-20(6,7)17(3,4)5/h11-12,16H,8-10H2,1-7H3/b12-11+
InChIKeyXWHLUMSBOKTXHD-VAWYXSNFSA-N
MW294.51 g/mol
LogP5.02
Rot. Bonds4

About (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one

(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one (PubChem CID 10637589) has the molecular formula C17H30O2Si and a molecular weight of 294.51 g/mol. Its IUPAC name is (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one
PubChem CID10637589
Molecular FormulaC17H30O2Si
Molecular Weight294.51 g/mol
Exact Mass294.20
IUPAC Name(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1
InChIInChI=1S/C17H30O2Si/c1-13(18)11-12-15-9-8-10-16(14(15)2)19-20(6,7)17(3,4)5/h11-12,16H,8-10H2,1-7H3/b12-11+
InChIKeyXWHLUMSBOKTXHD-VAWYXSNFSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.51
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one (CID 10637589) is (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CCC1.
What is the InChIKey of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one?
The InChIKey is XWHLUMSBOKTXHD-VAWYXSNFSA-N. The full InChI is InChI=1S/C17H30O2Si/c1-13(18)11-12-15-9-8-10-16(14(15)2)19-20(6,7)17(3,4)5/h11-12,16H,8-10H2,1-7H3/b12-11+.
What are the key properties of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one?
(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one has a molecular weight of 294.51 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2-methylcyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 10637589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).