(E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one

C18H28O2Si — CID 134889384

IUPAC(E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one
SMILESC/C=C/C=C/C1C=C(O[Si](C)(C)C)CCC1C(=O)/C=C/C
InChIInChI=1S/C18H28O2Si/c1-6-8-9-11-15-14-16(20-21(3,4)5)12-13-17(15)18(19)10-7-2/h6-11,14-15,17H,12-13H2,1-5H3/b8-6+,10-7+,11-9+
InChIKeyZHKBDHSLGZWDBW-HWTJUQGWSA-N
MW304.51 g/mol
LogP5.03
Rot. Bonds6

About (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one

(E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one (PubChem CID 134889384) has the molecular formula C18H28O2Si and a molecular weight of 304.51 g/mol. Its IUPAC name is (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one
PubChem CID134889384
Molecular FormulaC18H28O2Si
Molecular Weight304.51 g/mol
Exact Mass304.19
IUPAC Name(E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one
SMILESC/C=C/C=C/C1C=C(O[Si](C)(C)C)CCC1C(=O)/C=C/C
InChIInChI=1S/C18H28O2Si/c1-6-8-9-11-15-14-16(20-21(3,4)5)12-13-17(15)18(19)10-7-2/h6-11,14-15,17H,12-13H2,1-5H3/b8-6+,10-7+,11-9+
InChIKeyZHKBDHSLGZWDBW-HWTJUQGWSA-N
XLogP5.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.51
LogP ≤ 55.03
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one?
The IUPAC name of (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one (CID 134889384) is (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one is C/C=C/C=C/C1C=C(O[Si](C)(C)C)CCC1C(=O)/C=C/C.
What is the InChIKey of (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one?
The InChIKey is ZHKBDHSLGZWDBW-HWTJUQGWSA-N. The full InChI is InChI=1S/C18H28O2Si/c1-6-8-9-11-15-14-16(20-21(3,4)5)12-13-17(15)18(19)10-7-2/h6-11,14-15,17H,12-13H2,1-5H3/b8-6+,10-7+,11-9+.
What are the key properties of (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one?
(E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one has a molecular weight of 304.51 g/mol, XLogP of 5.03, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[2-[(1E,3E)-penta-1,3-dienyl]-4-trimethylsilyloxycyclohex-3-en-1-yl]but-2-en-1-one is sourced from PubChem (CID 134889384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).