(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

C19H34O2Si — CID 14015969

IUPAC(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H34O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h10-11,16H,12-13H2,1-9H3/b11-10+
InChIKeyOVOPUHCSPKPLOF-ZHACJKMWSA-N
MW322.57 g/mol
LogP5.66
Rot. Bonds4

About (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one

(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (PubChem CID 14015969) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID14015969
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H34O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h10-11,16H,12-13H2,1-9H3/b11-10+
InChIKeyOVOPUHCSPKPLOF-ZHACJKMWSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.57
LogP ≤ 55.66
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-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (CID 14015969) is (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The InChIKey is OVOPUHCSPKPLOF-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-14-12-16(21-22(8,9)18(3,4)5)13-19(6,7)17(14)11-10-15(2)20/h10-11,16H,12-13H2,1-9H3/b11-10+.
What are the key properties of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one has a molecular weight of 322.57 g/mol, XLogP of 5.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 14015969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).