methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate

C25H50O3Si — CID 10598555

IUPACmethyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si/c1-8-9-10-17-20-23(28-29(6,7)25(2,3)4)21-18-15-13-11-12-14-16-19-22-24(26)27-5/h15,18,23H,8-14,16-17,19-22H2,1-7H3/b18-15-
InChIKeyPKRCQALSNKJWRO-SDXDJHTJSA-N
MW426.76 g/mol
LogP8.20
Rot. Bonds17

About methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate

methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate (PubChem CID 10598555) has the molecular formula C25H50O3Si and a molecular weight of 426.76 g/mol. Its IUPAC name is methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate
PubChem CID10598555
Molecular FormulaC25H50O3Si
Molecular Weight426.76 g/mol
Exact Mass426.35
IUPAC Namemethyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate
SMILESCCCCCCC(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C25H50O3Si/c1-8-9-10-17-20-23(28-29(6,7)25(2,3)4)21-18-15-13-11-12-14-16-19-22-24(26)27-5/h15,18,23H,8-14,16-17,19-22H2,1-7H3/b18-15-
InChIKeyPKRCQALSNKJWRO-SDXDJHTJSA-N
XLogP8.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.76
LogP ≤ 58.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
The IUPAC name of methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate (CID 10598555) is methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
The canonical SMILES for methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate is CCCCCCC(C/C=C\CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
The InChIKey is PKRCQALSNKJWRO-SDXDJHTJSA-N. The full InChI is InChI=1S/C25H50O3Si/c1-8-9-10-17-20-23(28-29(6,7)25(2,3)4)21-18-15-13-11-12-14-16-19-22-24(26)27-5/h15,18,23H,8-14,16-17,19-22H2,1-7H3/b18-15-.
What are the key properties of methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate has a molecular weight of 426.76 g/mol, XLogP of 8.20, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate is sourced from PubChem (CID 10598555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).