dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate

C18H32O5Si — CID 11337237

IUPACdimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate
SMILESC=C[C@@H](/C=C/CCO[Si](C)(C)C(C)(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H32O5Si/c1-9-14(15(16(19)21-5)17(20)22-6)12-10-11-13-23-24(7,8)18(2,3)4/h9-10,12,14-15H,1,11,13H2,2-8H3/b12-10+/t14-/m0/s1
InChIKeyJDVXQIMIEJHPJJ-WONIAPNHSA-N
MW356.54 g/mol
LogP3.72
Rot. Bonds9

About dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate

dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate (PubChem CID 11337237) has the molecular formula C18H32O5Si and a molecular weight of 356.54 g/mol. Its IUPAC name is dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate
PubChem CID11337237
Molecular FormulaC18H32O5Si
Molecular Weight356.54 g/mol
Exact Mass356.20
IUPAC Namedimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate
SMILESC=C[C@@H](/C=C/CCO[Si](C)(C)C(C)(C)C)C(C(=O)OC)C(=O)OC
InChIInChI=1S/C18H32O5Si/c1-9-14(15(16(19)21-5)17(20)22-6)12-10-11-13-23-24(7,8)18(2,3)4/h9-10,12,14-15H,1,11,13H2,2-8H3/b12-10+/t14-/m0/s1
InChIKeyJDVXQIMIEJHPJJ-WONIAPNHSA-N
XLogP3.72
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.54
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate (CID 11337237) is dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate is C=C[C@@H](/C=C/CCO[Si](C)(C)C(C)(C)C)C(C(=O)OC)C(=O)OC.
What is the InChIKey of dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate?
The InChIKey is JDVXQIMIEJHPJJ-WONIAPNHSA-N. The full InChI is InChI=1S/C18H32O5Si/c1-9-14(15(16(19)21-5)17(20)22-6)12-10-11-13-23-24(7,8)18(2,3)4/h9-10,12,14-15H,1,11,13H2,2-8H3/b12-10+/t14-/m0/s1.
What are the key properties of dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate?
dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate has a molecular weight of 356.54 g/mol, XLogP of 3.72, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S,4E)-7-[tert-butyl(dimethyl)silyl]oxyhepta-1,4-dien-3-yl]propanedioate is sourced from PubChem (CID 11337237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).