dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate

C16H30O4Si — CID 134900427

IUPACdimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate
SMILESCCCCCC(/C=C/[Si](C)(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H30O4Si/c1-7-8-9-10-13(11-12-21(4,5)6)14(15(17)19-2)16(18)20-3/h11-14H,7-10H2,1-6H3/b12-11+
InChIKeyYORRNYMMAJUQND-VAWYXSNFSA-N
MW314.50 g/mol
LogP3.58
Rot. Bonds9

About dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate

dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate (PubChem CID 134900427) has the molecular formula C16H30O4Si and a molecular weight of 314.50 g/mol. Its IUPAC name is dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate
PubChem CID134900427
Molecular FormulaC16H30O4Si
Molecular Weight314.50 g/mol
Exact Mass314.19
IUPAC Namedimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate
SMILESCCCCCC(/C=C/[Si](C)(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C16H30O4Si/c1-7-8-9-10-13(11-12-21(4,5)6)14(15(17)19-2)16(18)20-3/h11-14H,7-10H2,1-6H3/b12-11+
InChIKeyYORRNYMMAJUQND-VAWYXSNFSA-N
XLogP3.58
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(4S)-9-trimethylsilylnona-1,2-dien-8-yn-4-yl]propanedioate
CID 134947378
Dimethyl 2-hex-5-enylpropanedioate
CID 14248108
diethyl 2-[(3E)-3-(trimethylsilylmethylidene)nonan-2-yl]propanedioate
CID 10992304
Dimethyl 2-(3-ethenylidenenonan-2-yl)propanedioate
CID 11312093
Dimethyl 2-(hept-1-en-3-yl)malonate
CID 14170342
dimethyl 2-[(3R)-hept-1-en-3-yl]propanedioate
CID 14170343
diethyl 2-[(E)-6-cyano-1-trimethylsilylhex-1-en-3-yl]propanedioate
CID 101867615
Dimethyl 2-(oct-1-en-3-yl)malonate
CID 129748681
methyl (Z)-10-[tert-butyl(dimethyl)silyl]oxy-3-oxo-6-propan-2-yldec-7-enoate
CID 134833524
Dimethyl 2-[3-[tert-butyl(dimethyl)silyl]oxycyclohex-2-en-1-yl]propanedioate
CID 134901574
diethyl 2-[(4S)-tetradeca-1,2,13-trien-4-yl]propanedioate
CID 134947379
Dimethyl 2-octa-1,7-dien-3-ylpropanedioate
CID 134981107

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate (CID 134900427) is dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate is CCCCCC(/C=C/[Si](C)(C)C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate?
The InChIKey is YORRNYMMAJUQND-VAWYXSNFSA-N. The full InChI is InChI=1S/C16H30O4Si/c1-7-8-9-10-13(11-12-21(4,5)6)14(15(17)19-2)16(18)20-3/h11-14H,7-10H2,1-6H3/b12-11+.
What are the key properties of dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate?
dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate has a molecular weight of 314.50 g/mol, XLogP of 3.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-1-trimethylsilyloct-1-en-3-yl]propanedioate is sourced from PubChem (CID 134900427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).