methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate

C31H64O4Si2 — CID 155908264

IUPACmethyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C(CC=CCCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si2/c1-13-14-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-15-16-18-20-23-26-29(32)33-8/h19,22,27-28H,13-18,20-21,23-26H2,1-12H3
InChIKeyKKKRJPLCPSSPNS-UHFFFAOYSA-N
MW557.02 g/mol
LogP10.20
Rot. Bonds19

About methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate

methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate (PubChem CID 155908264) has the molecular formula C31H64O4Si2 and a molecular weight of 557.02 g/mol. Its IUPAC name is methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate.

Molecular Properties

Compound Namemethyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
PubChem CID155908264
Molecular FormulaC31H64O4Si2
Molecular Weight557.02 g/mol
Exact Mass556.43
IUPAC Namemethyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate
SMILESCCCCCC(O[Si](C)(C)C(C)(C)C)C(CC=CCCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H64O4Si2/c1-13-14-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-15-16-18-20-23-26-29(32)33-8/h19,22,27-28H,13-18,20-21,23-26H2,1-12H3
InChIKeyKKKRJPLCPSSPNS-UHFFFAOYSA-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 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
The IUPAC name of methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate (CID 155908264) is methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate.
What is the SMILES notation for methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
The canonical SMILES for methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate is CCCCCC(O[Si](C)(C)C(C)(C)C)C(CC=CCCCCCCCC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
The InChIKey is KKKRJPLCPSSPNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64O4Si2/c1-13-14-21-24-27(34-36(9,10)30(2,3)4)28(35-37(11,12)31(5,6)7)25-22-19-17-15-16-18-20-23-26-29(32)33-8/h19,22,27-28H,13-18,20-21,23-26H2,1-12H3.
What are the key properties of methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate?
methyl 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-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 12,13-bis[[tert-butyl(dimethyl)silyl]oxy]octadec-9-enoate is sourced from PubChem (CID 155908264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).