methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate

C21H40O3Si — CID 12009561

IUPACmethyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate
SMILESC=C(C/C=C/O[Si](C)(C)C(C)(C)C)CCCCCCCCC(=O)OC
InChIInChI=1S/C21H40O3Si/c1-19(16-14-18-24-25(6,7)21(2,3)4)15-12-10-8-9-11-13-17-20(22)23-5/h14,18H,1,8-13,15-17H2,2-7H3/b18-14+
InChIKeyKKQLZSCQGSYBDG-NBVRZTHBSA-N
MW368.63 g/mol
LogP6.76
Rot. Bonds13

About methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate

methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate (PubChem CID 12009561) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate.

Molecular Properties

Compound Namemethyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate
PubChem CID12009561
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Namemethyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate
SMILESC=C(C/C=C/O[Si](C)(C)C(C)(C)C)CCCCCCCCC(=O)OC
InChIInChI=1S/C21H40O3Si/c1-19(16-14-18-24-25(6,7)21(2,3)4)15-12-10-8-9-11-13-17-20(22)23-5/h14,18H,1,8-13,15-17H2,2-7H3/b18-14+
InChIKeyKKQLZSCQGSYBDG-NBVRZTHBSA-N
XLogP6.76
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate?
The IUPAC name of methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate (CID 12009561) is methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate.
What is the SMILES notation for methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate?
The canonical SMILES for methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate is C=C(C/C=C/O[Si](C)(C)C(C)(C)C)CCCCCCCCC(=O)OC.
What is the InChIKey of methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate?
The InChIKey is KKQLZSCQGSYBDG-NBVRZTHBSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-19(16-14-18-24-25(6,7)21(2,3)4)15-12-10-8-9-11-13-17-20(22)23-5/h14,18H,1,8-13,15-17H2,2-7H3/b18-14+.
What are the key properties of methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate?
methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate has a molecular weight of 368.63 g/mol, XLogP of 6.76, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-13-[tert-butyl(dimethyl)silyl]oxy-10-methylidenetridec-12-enoate is sourced from PubChem (CID 12009561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).