[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate

C28H56O4Si — CID 54395364

IUPAC[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C28H56O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)31-24-26(30-5)25-32-33(6,7)28(2,3)4/h15-16,26H,8-14,17-25H2,1-7H3
InChIKeyVJODFFWHXRHFLW-UHFFFAOYSA-N
MW484.84 g/mol
LogP8.60
Rot. Bonds21

About [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate

[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate (PubChem CID 54395364) has the molecular formula C28H56O4Si and a molecular weight of 484.84 g/mol. Its IUPAC name is [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate.

Molecular Properties

Compound Name[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate
PubChem CID54395364
Molecular FormulaC28H56O4Si
Molecular Weight484.84 g/mol
Exact Mass484.39
IUPAC Name[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate
SMILESCCCCCCCCC=CCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)OC
InChIInChI=1S/C28H56O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)31-24-26(30-5)25-32-33(6,7)28(2,3)4/h15-16,26H,8-14,17-25H2,1-7H3
InChIKeyVJODFFWHXRHFLW-UHFFFAOYSA-N
XLogP8.60
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.84
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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 [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate?
The IUPAC name of [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate (CID 54395364) is [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate.
What is the SMILES notation for [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate?
The canonical SMILES for [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate is CCCCCCCCC=CCCCCCCCC(=O)OCC(CO[Si](C)(C)C(C)(C)C)OC.
What is the InChIKey of [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate?
The InChIKey is VJODFFWHXRHFLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H56O4Si/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(29)31-24-26(30-5)25-32-33(6,7)28(2,3)4/h15-16,26H,8-14,17-25H2,1-7H3.
What are the key properties of [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate?
[3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate has a molecular weight of 484.84 g/mol, XLogP of 8.60, 21 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[tert-butyl(dimethyl)silyl]oxy-2-methoxypropyl] octadec-9-enoate is sourced from PubChem (CID 54395364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).