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

C18H32O2Si — CID 22150775

IUPAC(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C18H32O2Si/c1-13(19)10-11-15-14(2)16(12-18(15,6)7)20-21(8,9)17(3,4)5/h10-11,16H,12H2,1-9H3/b11-10+
InChIKeyQJDZCUDJOJKEKM-ZHACJKMWSA-N
MW308.54 g/mol
LogP5.27
Rot. Bonds4

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

(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one (PubChem CID 22150775) has the molecular formula C18H32O2Si and a molecular weight of 308.54 g/mol. Its IUPAC name is (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
PubChem CID22150775
Molecular FormulaC18H32O2Si
Molecular Weight308.54 g/mol
Exact Mass308.22
IUPAC Name(E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one
SMILESCC(=O)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CC1(C)C
InChIInChI=1S/C18H32O2Si/c1-13(19)10-11-15-14(2)16(12-18(15,6)7)20-21(8,9)17(3,4)5/h10-11,16H,12H2,1-9H3/b11-10+
InChIKeyQJDZCUDJOJKEKM-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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
The IUPAC name of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one (CID 22150775) is (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
The canonical SMILES for (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one is CC(=O)/C=C/C1=C(C)C(O[Si](C)(C)C(C)(C)C)CC1(C)C.
What is the InChIKey of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
The InChIKey is QJDZCUDJOJKEKM-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H32O2Si/c1-13(19)10-11-15-14(2)16(12-18(15,6)7)20-21(8,9)17(3,4)5/h10-11,16H,12H2,1-9H3/b11-10+.
What are the key properties of (E)-4-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one?
(E)-4-[3-[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-[3-[tert-butyl(dimethyl)silyl]oxy-2,5,5-trimethylcyclopenten-1-yl]but-3-en-2-one is sourced from PubChem (CID 22150775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).