methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate

C16H22O3Si — CID 11011733

IUPACmethyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](CC=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H22O3Si/c1-19-16(18)11-7-10-15(12-13-17)20(2,3)14-8-5-4-6-9-14/h4-9,11,13,15H,10,12H2,1-3H3/b11-7+/t15-/m0/s1
InChIKeyKTUNHQLAVQDFHO-USYSOWRXSA-N
MW290.44 g/mol
LogP2.68
Rot. Bonds7

About methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate

methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate (PubChem CID 11011733) has the molecular formula C16H22O3Si and a molecular weight of 290.44 g/mol. Its IUPAC name is methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate.

Molecular Properties

Compound Namemethyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate
PubChem CID11011733
Molecular FormulaC16H22O3Si
Molecular Weight290.44 g/mol
Exact Mass290.13
IUPAC Namemethyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate
SMILESCOC(=O)/C=C/C[C@@H](CC=O)[Si](C)(C)c1ccccc1
InChIInChI=1S/C16H22O3Si/c1-19-16(18)11-7-10-15(12-13-17)20(2,3)14-8-5-4-6-9-14/h4-9,11,13,15H,10,12H2,1-3H3/b11-7+/t15-/m0/s1
InChIKeyKTUNHQLAVQDFHO-USYSOWRXSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.44
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
methyl (2S,3R)-3-[dimethyl(phenyl)silyl]-2-(2-oxoethyl)pent-4-enoate
CID 101416087
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
3-[dimethyl(phenyl)silyl]-3-trimethylsilylpropanal
CID 102292717
dimethyl 2-[dimethyl(phenyl)silyl]-3-methylbutanedioate
CID 15414955
(3S)-3-[dimethyl(phenyl)silyl]-3-(4-methoxyphenyl)propanal
CID 134843117
methyl (E)-5-(benzylamino)pent-2-enoate
CID 11085308
methyl (E,6R)-7-[tert-butyl(diphenyl)silyl]oxy-6-hydroxyhept-2-enoate
CID 10835513
methyl (E,5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpent-2-enoate
CID 10990388
methyl (2Z,5R,7E)-5-[tert-butyl(dimethyl)silyl]oxy-9-oxo-11-phenylundeca-2,7-dienoate
CID 134833844
methyl (Z,5R)-5-[tert-butyl(dimethyl)silyl]oxy-5-[(4R,5S)-2,2-dimethyl-5-phenyl-1,3-dioxolan-4-yl]pent-2-enoate
CID 11811871
methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
CID 11440758

Frequently Asked Questions

What is the IUPAC name of methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate?
The IUPAC name of methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate (CID 11011733) is methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate.
What is the SMILES notation for methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate?
The canonical SMILES for methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate is COC(=O)/C=C/C[C@@H](CC=O)[Si](C)(C)c1ccccc1.
What is the InChIKey of methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate?
The InChIKey is KTUNHQLAVQDFHO-USYSOWRXSA-N. The full InChI is InChI=1S/C16H22O3Si/c1-19-16(18)11-7-10-15(12-13-17)20(2,3)14-8-5-4-6-9-14/h4-9,11,13,15H,10,12H2,1-3H3/b11-7+/t15-/m0/s1.
What are the key properties of methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate?
methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate has a molecular weight of 290.44 g/mol, XLogP of 2.68, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E,5S)-5-[dimethyl(phenyl)silyl]-7-oxohept-2-enoate is sourced from PubChem (CID 11011733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).