[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate

C28H39O5PSi — CID 135050669

IUPAC[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate
SMILESCC(C)(C)[Si](C)(C)OCCCCC1=CC(OP(=O)(Oc2ccccc2)Oc2ccccc2)=CCC1
InChIInChI=1S/C28H39O5PSi/c1-28(2,3)35(4,5)30-22-13-12-15-24-16-14-21-27(23-24)33-34(29,31-25-17-8-6-9-18-25)32-26-19-10-7-11-20-26/h6-11,17-21,23H,12-16,22H2,1-5H3
InChIKeyPZMZNSGXLWTCAY-UHFFFAOYSA-N
MW514.68 g/mol
LogP9.07
Rot. Bonds12

About [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate

[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate (PubChem CID 135050669) has the molecular formula C28H39O5PSi and a molecular weight of 514.68 g/mol. Its IUPAC name is [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate.

Molecular Properties

Compound Name[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate
PubChem CID135050669
Molecular FormulaC28H39O5PSi
Molecular Weight514.68 g/mol
Exact Mass514.23
IUPAC Name[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate
SMILESCC(C)(C)[Si](C)(C)OCCCCC1=CC(OP(=O)(Oc2ccccc2)Oc2ccccc2)=CCC1
InChIInChI=1S/C28H39O5PSi/c1-28(2,3)35(4,5)30-22-13-12-15-24-16-14-21-27(23-24)33-34(29,31-25-17-8-6-9-18-25)32-26-19-10-7-11-20-26/h6-11,17-21,23H,12-16,22H2,1-5H3
InChIKeyPZMZNSGXLWTCAY-UHFFFAOYSA-N
XLogP9.07
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.68
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate?
The IUPAC name of [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate (CID 135050669) is [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate.
What is the SMILES notation for [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate?
The canonical SMILES for [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate is CC(C)(C)[Si](C)(C)OCCCCC1=CC(OP(=O)(Oc2ccccc2)Oc2ccccc2)=CCC1.
What is the InChIKey of [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate?
The InChIKey is PZMZNSGXLWTCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39O5PSi/c1-28(2,3)35(4,5)30-22-13-12-15-24-16-14-21-27(23-24)33-34(29,31-25-17-8-6-9-18-25)32-26-19-10-7-11-20-26/h6-11,17-21,23H,12-16,22H2,1-5H3.
What are the key properties of [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate?
[5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate has a molecular weight of 514.68 g/mol, XLogP of 9.07, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-[tert-butyl(dimethyl)silyl]oxybutyl]cyclohexa-1,5-dien-1-yl] diphenyl phosphate is sourced from PubChem (CID 135050669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).