ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate

C26H52O3Si — CID 10071970

IUPACethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
SMILESCCCCCCC(CCCCCC/C=C/CCC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si/c1-8-10-11-18-21-24(29-30(6,7)26(3,4)5)22-19-16-14-12-13-15-17-20-23-25(27)28-9-2/h15,17,24H,8-14,16,18-23H2,1-7H3/b17-15+
InChIKeyCQWZBCIIBRBBRA-BMRADRMJSA-N
MW440.79 g/mol
LogP8.59
Rot. Bonds18

About ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate

ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate (PubChem CID 10071970) has the molecular formula C26H52O3Si and a molecular weight of 440.79 g/mol. Its IUPAC name is ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate.

Molecular Properties

Compound Nameethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
PubChem CID10071970
Molecular FormulaC26H52O3Si
Molecular Weight440.79 g/mol
Exact Mass440.37
IUPAC Nameethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate
SMILESCCCCCCC(CCCCCC/C=C/CCC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si/c1-8-10-11-18-21-24(29-30(6,7)26(3,4)5)22-19-16-14-12-13-15-17-20-23-25(27)28-9-2/h15,17,24H,8-14,16,18-23H2,1-7H3/b17-15+
InChIKeyCQWZBCIIBRBBRA-BMRADRMJSA-N
XLogP8.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.79
LogP ≤ 58.59
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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Related Compounds

tert-Butyldimethylsilyl oleate
CID 71571457
ethyl (E,7S)-7-methoxytetradec-4-enoate
CID 102153727
2-Butyroxy-8-heptadecene
CID 91338717
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
(s)-2-Butyroxy-8-heptadecene
CID 90734048
(2r,8z)-2-Butyroxy-8-heptadecene
CID 129866280
(2s,8z)-2-Butyroxy-8-heptadecene
CID 129866296
(z)-2-Butyroxy-12-heptadecene
CID 129866306
(8z)-2-Butyroxy-8-heptadecene
CID 129866311
(6Z)-2-dodecyl-2,3,4,5,8,9-hexahydrooxecin-10-one
CID 45029054
9-Octadecenoic acid, 18-(trimethylsiloxy)-, methyl ester
CID 5366421
9,12-Octadecadienoic acid, tert-butyldimethylsilyl ester, (Z,Z)-
CID 5379173

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate?
The IUPAC name of ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate (CID 10071970) is ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate.
What is the SMILES notation for ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate?
The canonical SMILES for ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate is CCCCCCC(CCCCCC/C=C/CCC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate?
The InChIKey is CQWZBCIIBRBBRA-BMRADRMJSA-N. The full InChI is InChI=1S/C26H52O3Si/c1-8-10-11-18-21-24(29-30(6,7)26(3,4)5)22-19-16-14-12-13-15-17-20-23-25(27)28-9-2/h15,17,24H,8-14,16,18-23H2,1-7H3/b17-15+.
What are the key properties of ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate?
ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate has a molecular weight of 440.79 g/mol, XLogP of 8.59, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-12-[tert-butyl(dimethyl)silyl]oxyoctadec-4-enoate is sourced from PubChem (CID 10071970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).