2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid

C39H46O5Si2 — CID 70442473

IUPAC2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid
SMILESCC(=O)CCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H46O5Si2/c1-30(40)28-29-35(43-45(38(2,3)4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)36(37(41)42)44-46(39(5,6)7,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27H,28-29H2,1-7H3,(H,41,42)
InChIKeyWOQIUQJMNORXFC-UHFFFAOYSA-N
MW650.96 g/mol
LogP6.80
Rot. Bonds12

About 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid

2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid (PubChem CID 70442473) has the molecular formula C39H46O5Si2 and a molecular weight of 650.96 g/mol. Its IUPAC name is 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid.

Molecular Properties

Compound Name2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid
PubChem CID70442473
Molecular FormulaC39H46O5Si2
Molecular Weight650.96 g/mol
Exact Mass650.29
IUPAC Name2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid
SMILESCC(=O)CCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O
InChIInChI=1S/C39H46O5Si2/c1-30(40)28-29-35(43-45(38(2,3)4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)36(37(41)42)44-46(39(5,6)7,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27H,28-29H2,1-7H3,(H,41,42)
InChIKeyWOQIUQJMNORXFC-UHFFFAOYSA-N
XLogP6.80
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.96
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[tert-butyl(diphenyl)silyl] butanoate
CID 91802630
[tert-butyl(diphenyl)silyl] 2,2-dimethylpropanoate
CID 22445131
[tert-butyl(diphenyl)silyl] pent-4-ynoate
CID 101226817
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxobut-2-enoic acid
CID 174721555
8-[tert-butyl(diphenyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]octan-2-one
CID 142754739
2-[tert-butyl(diphenyl)silyl]oxyacetic acid
CID 11141564
8-[tert-butyl(diphenyl)silyl]oxy-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-7-fluorooctan-2-one
CID 142348320
2-[[tert-butyl(diphenyl)silyl]oxymethyl]prop-2-enoic acid
CID 67253789
(Z)-4-[tert-butyl(diphenyl)silyl]oxy-4-oxobut-2-enoic acid
CID 162310940
bis[tert-butyl(diphenyl)silyl] 2-hydroxybutanedioate
CID 139812746
2,2-bis(hydroxymethyl)propane-1,3-diol;tert-butyl-[tert-butyl(diphenyl)silyl]oxy-diphenylsilane;tris(nitric acid)
CID 173143154
methyl (E)-6-[tert-butyl(diphenyl)silyl]oxy-3-methylhex-2-enoate
CID 99772672

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid?
The IUPAC name of 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid (CID 70442473) is 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid.
What is the SMILES notation for 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid?
The canonical SMILES for 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid is CC(=O)CCC(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)=C(O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)O.
What is the InChIKey of 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid?
The InChIKey is WOQIUQJMNORXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46O5Si2/c1-30(40)28-29-35(43-45(38(2,3)4,31-20-12-8-13-21-31)32-22-14-9-15-23-32)36(37(41)42)44-46(39(5,6)7,33-24-16-10-17-25-33)34-26-18-11-19-27-34/h8-27H,28-29H2,1-7H3,(H,41,42).
What are the key properties of 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid?
2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid has a molecular weight of 650.96 g/mol, XLogP of 6.80, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[[tert-butyl(diphenyl)silyl]oxy]-6-oxohept-2-enoic acid is sourced from PubChem (CID 70442473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).