dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

C19H30O4Si — CID 12046805

IUPACdimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESC=C(/C=C/CC(CC#C[Si](C)(C)C)(C(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C19H30O4Si/c1-15(2)16(3)11-9-12-19(17(20)22-4,18(21)23-5)13-10-14-24(6,7)8/h9,11,15H,3,12-13H2,1-2,4-8H3/b11-9+
InChIKeyRPVRWPGIEXFZIS-PKNBQFBNSA-N
MW350.53 g/mol
LogP3.75
Rot. Bonds7

About dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate

dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (PubChem CID 12046805) has the molecular formula C19H30O4Si and a molecular weight of 350.53 g/mol. Its IUPAC name is dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
PubChem CID12046805
Molecular FormulaC19H30O4Si
Molecular Weight350.53 g/mol
Exact Mass350.19
IUPAC Namedimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate
SMILESC=C(/C=C/CC(CC#C[Si](C)(C)C)(C(=O)OC)C(=O)OC)C(C)C
InChIInChI=1S/C19H30O4Si/c1-15(2)16(3)11-9-12-19(17(20)22-4,18(21)23-5)13-10-14-24(6,7)8/h9,11,15H,3,12-13H2,1-2,4-8H3/b11-9+
InChIKeyRPVRWPGIEXFZIS-PKNBQFBNSA-N
XLogP3.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

trimethyl (E)-oct-6-en-1-yne-1,4,4-tricarboxylate
CID 101012124
tetramethyl (6E)-dodeca-1,6,11-triene-3,3,8,8-tetracarboxylate
CID 11349994
tetramethyl (2E)-15,15-dimethylhexadeca-2,12,13-trien-7-yne-4,4,9,9-tetracarboxylate
CID 139257440
dimethyl 2-but-2-ynyl-2-[(E)-3-[(1S,2R)-2-formylcyclopropyl]prop-2-enyl]propanedioate
CID 102009560
(E)-6,6-bis(methoxycarbonyl)non-3-en-8-ynoic acid
CID 100942599
dimethyl 2-(2-methylprop-2-enyl)-2-pent-2-ynylpropanedioate
CID 11161087
dimethyl 2-[(Z)-4-hydroxybut-2-enyl]-2-(3-phenylprop-2-ynyl)propanedioate
CID 11220803
dimethyl 2-but-2-ynyl-2-[(E)-3-(1-ethoxycyclopropyl)prop-2-enyl]propanedioate
CID 100994789
dimethyl 2-[(E)-but-2-enyl]-2-ethylpropanedioate
CID 86620057
dimethyl 2-[(2E,4E)-hexa-2,4-dienyl]-2-[(2E)-penta-2,4-dienyl]propanedioate
CID 101197506
dimethyl 2-[(E)-but-2-enyl]-2-prop-2-enylpropanedioate
CID 10609285
4,4-dimethoxyhept-6-en-1-ynyl(trimethyl)silane
CID 11817003

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The IUPAC name of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate (CID 12046805) is dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The canonical SMILES for dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is C=C(/C=C/CC(CC#C[Si](C)(C)C)(C(=O)OC)C(=O)OC)C(C)C.
What is the InChIKey of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
The InChIKey is RPVRWPGIEXFZIS-PKNBQFBNSA-N. The full InChI is InChI=1S/C19H30O4Si/c1-15(2)16(3)11-9-12-19(17(20)22-4,18(21)23-5)13-10-14-24(6,7)8/h9,11,15H,3,12-13H2,1-2,4-8H3/b11-9+.
What are the key properties of dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate?
dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate has a molecular weight of 350.53 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-5-methyl-4-methylidenehex-2-enyl]-2-(3-trimethylsilylprop-2-ynyl)propanedioate is sourced from PubChem (CID 12046805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).