trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate

C19H34O7Si — CID 58544301

IUPACtrimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate
SMILESCOC(=O)C/C(C(=O)OC)=C(/CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C19H34O7Si/c1-19(2,3)27(7,8)26-12-10-9-11-14(17(21)24-5)15(18(22)25-6)13-16(20)23-4/h9-13H2,1-8H3/b15-14+
InChIKeyDLHGOHJPOLLKHO-CCEZHUSRSA-N
MW402.56 g/mol
LogP3.38
Rot. Bonds10

About trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate

trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate (PubChem CID 58544301) has the molecular formula C19H34O7Si and a molecular weight of 402.56 g/mol. Its IUPAC name is trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate.

Molecular Properties

Compound Nametrimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate
PubChem CID58544301
Molecular FormulaC19H34O7Si
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Nametrimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate
SMILESCOC(=O)C/C(C(=O)OC)=C(/CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC
InChIInChI=1S/C19H34O7Si/c1-19(2,3)27(7,8)26-12-10-9-11-14(17(21)24-5)15(18(22)25-6)13-16(20)23-4/h9-13H2,1-8H3/b15-14+
InChIKeyDLHGOHJPOLLKHO-CCEZHUSRSA-N
XLogP3.38
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate?
The IUPAC name of trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate (CID 58544301) is trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate.
What is the SMILES notation for trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate?
The canonical SMILES for trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate is COC(=O)C/C(C(=O)OC)=C(/CCCCO[Si](C)(C)C(C)(C)C)C(=O)OC.
What is the InChIKey of trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate?
The InChIKey is DLHGOHJPOLLKHO-CCEZHUSRSA-N. The full InChI is InChI=1S/C19H34O7Si/c1-19(2,3)27(7,8)26-12-10-9-11-14(17(21)24-5)15(18(22)25-6)13-16(20)23-4/h9-13H2,1-8H3/b15-14+.
What are the key properties of trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate?
trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate has a molecular weight of 402.56 g/mol, XLogP of 3.38, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl (E)-7-[tert-butyl(dimethyl)silyl]oxyhept-2-ene-1,2,3-tricarboxylate is sourced from PubChem (CID 58544301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).