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

C19H34O2Si — CID 66857618

IUPAC1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H34O2Si/c1-10-15(20)12-17-14(2)11-16(13-19(17,6)7)21-22(8,9)18(3,4)5/h10,16H,1,11-13H2,2-9H3
InChIKeyZGUUBNXUBIGXEU-UHFFFAOYSA-N
MW322.57 g/mol
LogP5.66
Rot. Bonds5

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

1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (PubChem CID 66857618) has the molecular formula C19H34O2Si and a molecular weight of 322.57 g/mol. Its IUPAC name is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
PubChem CID66857618
Molecular FormulaC19H34O2Si
Molecular Weight322.57 g/mol
Exact Mass322.23
IUPAC Name1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
SMILESC=CC(=O)CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C19H34O2Si/c1-10-15(20)12-17-14(2)11-16(13-19(17,6)7)21-22(8,9)18(3,4)5/h10,16H,1,11-13H2,2-9H3
InChIKeyZGUUBNXUBIGXEU-UHFFFAOYSA-N
XLogP5.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
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': '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 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The IUPAC name of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one (CID 66857618) is 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one.
What is the SMILES notation for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The canonical SMILES for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is C=CC(=O)CC1=C(C)CC(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
The InChIKey is ZGUUBNXUBIGXEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H34O2Si/c1-10-15(20)12-17-14(2)11-16(13-19(17,6)7)21-22(8,9)18(3,4)5/h10,16H,1,11-13H2,2-9H3.
What are the key properties of 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one?
1-[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, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one is sourced from PubChem (CID 66857618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).