ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate

C26H52O3Si — CID 171379460

IUPACethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(27)28-9-2)29-30(6,7)26(3,4)5/h16-17,24H,8-15,18-23H2,1-7H3/b17-16-
InChIKeyRQSRPHBEEICWLR-MSUUIHNZSA-N
MW440.79 g/mol
LogP8.59
Rot. Bonds18

About ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate

ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate (PubChem CID 171379460) has the molecular formula C26H52O3Si and a molecular weight of 440.79 g/mol. Its IUPAC name is ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate.

Molecular Properties

Compound Nameethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate
PubChem CID171379460
Molecular FormulaC26H52O3Si
Molecular Weight440.79 g/mol
Exact Mass440.37
IUPAC Nameethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate
SMILESCCCCCCCC/C=C\CCCCCC(CC(=O)OCC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(27)28-9-2)29-30(6,7)26(3,4)5/h16-17,24H,8-15,18-23H2,1-7H3/b17-16-
InChIKeyRQSRPHBEEICWLR-MSUUIHNZSA-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
1-Monooleoylglycerol trimethylsilyl ether
CID 5366386
9-Octadecenoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester
CID 5366530
(z,z,z)9,12,15-Octadecatrienoic acid 2,3-bis[(trimethylsilyl)oxy]propyl ester
CID 21160049
13-Trimethylsiloxy 9,11-octadecadienoic methyl ester
CID 85931395
(13s,9e,11e)-Methyl 13-t-butyldimethylsilyloxy-9,11-tetradecadienoate
CID 129703585
9,12,15-Octadecatrienoic acid, 2-[(trimethylsilyl)oxy]-1-[[(trimethylsilyl)oxy]methyl]ethyl ester, (Z,Z,Z)-
CID 5362857
9,12,15-Octadecatrienoic acid, 2,3-bis[(trimethylsilyl)oxy]propyl ester, (Z,Z,Z)-
CID 5366384
9-Octadecenoic acid, 18-(trimethylsiloxy)-, methyl ester
CID 5366421
2,3-Bis[(trimethylsilyl)oxy]propyl (9Z,12Z)-9,12-octadecadienoate
CID 5366692
2-Monolinoleoylglycerol trimethylsilyl ether
CID 5377604
9,12-Octadecadienoic acid, tert-butyldimethylsilyl ester, (Z,Z)-
CID 5379173

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
The IUPAC name of ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate (CID 171379460) is ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate.
What is the SMILES notation for ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
The canonical SMILES for ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate is CCCCCCCC/C=C\CCCCCC(CC(=O)OCC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
The InChIKey is RQSRPHBEEICWLR-MSUUIHNZSA-N. The full InChI is InChI=1S/C26H52O3Si/c1-8-10-11-12-13-14-15-16-17-18-19-20-21-22-24(23-25(27)28-9-2)29-30(6,7)26(3,4)5/h16-17,24H,8-15,18-23H2,1-7H3/b17-16-.
What are the key properties of ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate?
ethyl (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-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 (Z)-3-[tert-butyl(dimethyl)silyl]oxyoctadec-9-enoate is sourced from PubChem (CID 171379460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).