(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one

C18H32O2Si — CID 22150774

IUPAC(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C18H32O2Si/c1-13-12-16(20-21(8,9)17(3,4)5)18(6,7)15(13)11-10-14(2)19/h10-11,16H,12H2,1-9H3/b11-10+
InChIKeyKGVFZRNWAHWISW-ZHACJKMWSA-N
MW308.54 g/mol
LogP5.27
Rot. Bonds4

About (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one

(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one (PubChem CID 22150774) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
PubChem CID22150774
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)C1(C)C
InChIInChI=1S/C18H32O2Si/c1-13-12-16(20-21(8,9)17(3,4)5)18(6,7)15(13)11-10-14(2)19/h10-11,16H,12H2,1-9H3/b11-10+
InChIKeyKGVFZRNWAHWISW-ZHACJKMWSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.54
LogP ≤ 55.27
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'}

Analyze (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one with MolForge

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Launch Full Analysis

Related Compounds

(E)-4-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
CID 10914265
(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]but-3-en-2-one
CID 14015969
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]oct-1-en-3-one
CID 22150765
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]pent-1-en-3-one
CID 22150770
(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
CID 22150775
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,6,6-trimethylcyclohexen-1-yl]hex-1-en-3-one
CID 22150779
(E)-1-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]hex-1-en-3-one
CID 22150785
1-[4-[Tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]hex-1-en-3-one
CID 53771919
4-[4-[Tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
CID 53994044
1-[4-(t-Butyldimethylsilyl)oxy-2,6,6-Trimethylcyclohex-1-enyl]Oct-1-en-3-one
CID 54045368
4-[4-(t-Butyldimethylsilyl)oxy-2,6,6-trimethylcyclohex-1-enyl]but-3-en-2-one
CID 54171858
1-[4-(t-Butyldimethylsilyl)oxy-2,6,6-trimethylcyclohex-1-enyl]pent-1-en-3-one
CID 54562698

Frequently Asked Questions

What is the IUPAC name of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one (CID 22150774) is (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C(C)CC(O[Si](C)(C)C(C)(C)C)C1(C)C.
What is the InChIKey of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
The InChIKey is KGVFZRNWAHWISW-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13-12-16(20-21(8,9)17(3,4)5)18(6,7)15(13)11-10-14(2)19/h10-11,16H,12H2,1-9H3/b11-10+.
What are the key properties of (E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
(E)-4-[4-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one has a molecular weight of 308.54 g/mol, XLogP of 5.27, 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-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one is sourced from PubChem (CID 22150774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).