methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate

C21H40O3Si — CID 10523078

IUPACmethyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate
SMILESCCCCC/C=C\C/C=C\C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si/c1-8-9-10-11-12-13-14-15-16-17-19(18-20(22)23-5)24-25(6,7)21(2,3)4/h12-13,15-16,19H,8-11,14,17-18H2,1-7H3/b13-12-,16-15-/t19-/m1/s1
InChIKeyQZYYURAMCBOQPW-HPQSAFJKSA-N
MW368.63 g/mol
LogP6.41
Rot. Bonds12

About methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate

methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate (PubChem CID 10523078) has the molecular formula C21H40O3Si and a molecular weight of 368.63 g/mol. Its IUPAC name is methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate.

Molecular Properties

Compound Namemethyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate
PubChem CID10523078
Molecular FormulaC21H40O3Si
Molecular Weight368.63 g/mol
Exact Mass368.27
IUPAC Namemethyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate
SMILESCCCCC/C=C\C/C=C\C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H40O3Si/c1-8-9-10-11-12-13-14-15-16-17-19(18-20(22)23-5)24-25(6,7)21(2,3)4/h12-13,15-16,19H,8-11,14,17-18H2,1-7H3/b13-12-,16-15-/t19-/m1/s1
InChIKeyQZYYURAMCBOQPW-HPQSAFJKSA-N
XLogP6.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.63
LogP ≤ 56.41
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

Ethyl 3(R)-(tert-butyldimethylsilyloxy)-5-hexenoate
CID 11065603
(R)-Methyl 3-((tert-butyldimethylsilyl)oxy)hex-5-enoate
CID 14926558
ethyl (3S)-3-[tert-butyl(dimethyl)silyl]oxyhex-5-enoate
CID 10901749
(4Z)-2-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-2,3,6,7-tetrahydrooxocin-8-one
CID 11623556
(11Z)-4-[tert-butyl(dimethyl)silyl]oxy-1-oxacyclopentadec-11-en-2-one
CID 11727960
Methyl 3-methyl-3-tri(propan-2-yl)silyloxyhex-5-enoate
CID 15214226
Methyl (e)-8-[t-butyl(dimethyl)silyloxy]oct-5-enoate
CID 132281217
methyl (E,9R)-9-[tert-butyl(dimethyl)silyl]oxy-6-oxodec-3-enoate
CID 135014328
methyl (5Z,8Z,11Z,14Z,16E,18R)-18-[tert-butyl(dimethyl)silyl]oxyicosa-5,8,11,14,16-pentaenoate
CID 138982538
methyl (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-propylhex-3-enoate
CID 139263494
Hexadec-9-enoic acid, 7-tert-butyldimethylsilyloxy-, methyl ester
CID 6421210
(E)-3-tri(propan-2-yl)silyloxydec-5-enoic acid
CID 10545282

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate?
The IUPAC name of methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate (CID 10523078) is methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate.
What is the SMILES notation for methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate?
The canonical SMILES for methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate is CCCCC/C=C\C/C=C\C[C@H](CC(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate?
The InChIKey is QZYYURAMCBOQPW-HPQSAFJKSA-N. The full InChI is InChI=1S/C21H40O3Si/c1-8-9-10-11-12-13-14-15-16-17-19(18-20(22)23-5)24-25(6,7)21(2,3)4/h12-13,15-16,19H,8-11,14,17-18H2,1-7H3/b13-12-,16-15-/t19-/m1/s1.
What are the key properties of methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate?
methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate has a molecular weight of 368.63 g/mol, XLogP of 6.41, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5Z,8Z)-3-[tert-butyl(dimethyl)silyl]oxytetradeca-5,8-dienoate is sourced from PubChem (CID 10523078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).