methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate

C31H64O4Si2 — CID 101323126

IUPACmethyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate
SMILESCCCCC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si2/c1-13-14-15-16-18-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-20-23-26-29(32)33-8/h18,21,27-28H,13-17,19-20,22-26H2,1-12H3/b21-18-
InChIKeyZPGBMOYBPDWVGR-UZYVYHOESA-N
MW557.02 g/mol
LogP10.20
Rot. Bonds19

About methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate

methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate (PubChem CID 101323126) has the molecular formula C31H64O4Si2 and a molecular weight of 557.02 g/mol. Its IUPAC name is methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate.

Molecular Properties

Compound Namemethyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate
PubChem CID101323126
Molecular FormulaC31H64O4Si2
Molecular Weight557.02 g/mol
Exact Mass556.43
IUPAC Namemethyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate
SMILESCCCCC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si2/c1-13-14-15-16-18-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-20-23-26-29(32)33-8/h18,21,27-28H,13-17,19-20,22-26H2,1-12H3/b21-18-
InChIKeyZPGBMOYBPDWVGR-UZYVYHOESA-N
XLogP10.20
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.02
LogP ≤ 510.20
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 methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate?
The IUPAC name of methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate (CID 101323126) is methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate.
What is the SMILES notation for methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate?
The canonical SMILES for methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate is CCCCC/C=C\CC(O[Si](C)(C)C(C)(C)C)C(CCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate?
The InChIKey is ZPGBMOYBPDWVGR-UZYVYHOESA-N. The full InChI is InChI=1S/C31H64O4Si2/c1-13-14-15-16-18-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-20-23-26-29(32)33-8/h18,21,27-28H,13-17,19-20,22-26H2,1-12H3/b21-18-.
What are the key properties of methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate?
methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate has a molecular weight of 557.02 g/mol, XLogP of 10.20, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-12-enoate is sourced from PubChem (CID 101323126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).