(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one

C16H20OSi — CID 134959785

IUPAC(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one
SMILESC#CCCCC(=O)/C=C/[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H20OSi/c1-4-5-7-10-15(17)13-14-18(2,3)16-11-8-6-9-12-16/h1,6,8-9,11-14H,5,7,10H2,2-3H3/b14-13+
InChIKeyQKUOZARWWUIJCY-BUHFOSPRSA-N
MW256.42 g/mol
LogP3.07
Rot. Bonds6

About (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one

(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one (PubChem CID 134959785) has the molecular formula C16H20OSi and a molecular weight of 256.42 g/mol. Its IUPAC name is (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one.

Molecular Properties

Compound Name(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one
PubChem CID134959785
Molecular FormulaC16H20OSi
Molecular Weight256.42 g/mol
Exact Mass256.13
IUPAC Name(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one
SMILESC#CCCCC(=O)/C=C/[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H20OSi/c1-4-5-7-10-15(17)13-14-18(2,3)16-11-8-6-9-12-16/h1,6,8-9,11-14H,5,7,10H2,2-3H3/b14-13+
InChIKeyQKUOZARWWUIJCY-BUHFOSPRSA-N
XLogP3.07
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.42
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one?
The IUPAC name of (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one (CID 134959785) is (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one.
What is the SMILES notation for (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one?
The canonical SMILES for (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one is C#CCCCC(=O)/C=C/[Si](C)(C)c1ccccc1.
What is the InChIKey of (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one?
The InChIKey is QKUOZARWWUIJCY-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H20OSi/c1-4-5-7-10-15(17)13-14-18(2,3)16-11-8-6-9-12-16/h1,6,8-9,11-14H,5,7,10H2,2-3H3/b14-13+.
What are the key properties of (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one?
(E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one has a molecular weight of 256.42 g/mol, XLogP of 3.07, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[dimethyl(phenyl)silyl]oct-1-en-7-yn-3-one is sourced from PubChem (CID 134959785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).