methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate

C31H54O3Si — CID 164938304

IUPACmethyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCCC(C)(C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(34-35(8,9)30(2,3)4)26-23-24-27-31(5,6)29(32)33-7/h11-12,14-15,17-18,20-22,25,28H,10,13,16,19,23-24,26-27H2,1-9H3/b12-11-,15-14-,18-17-,21-20-,25-22+
InChIKeyAHAYPBORLSOFLQ-JDPZDJCWSA-N
MW502.86 g/mol
LogP9.50
Rot. Bonds17

About methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate

methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate (PubChem CID 164938304) has the molecular formula C31H54O3Si and a molecular weight of 502.86 g/mol. Its IUPAC name is methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate.

Molecular Properties

Compound Namemethyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate
PubChem CID164938304
Molecular FormulaC31H54O3Si
Molecular Weight502.86 g/mol
Exact Mass502.38
IUPAC Namemethyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCCC(C)(C)C(=O)OC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C31H54O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(34-35(8,9)30(2,3)4)26-23-24-27-31(5,6)29(32)33-7/h11-12,14-15,17-18,20-22,25,28H,10,13,16,19,23-24,26-27H2,1-9H3/b12-11-,15-14-,18-17-,21-20-,25-22+
InChIKeyAHAYPBORLSOFLQ-JDPZDJCWSA-N
XLogP9.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.86
LogP ≤ 59.50
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'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate?
The IUPAC name of methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate (CID 164938304) is methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate.
What is the SMILES notation for methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate?
The canonical SMILES for methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C=C\C(CCCCC(C)(C)C(=O)OC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate?
The InChIKey is AHAYPBORLSOFLQ-JDPZDJCWSA-N. The full InChI is InChI=1S/C31H54O3Si/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-25-28(34-35(8,9)30(2,3)4)26-23-24-27-31(5,6)29(32)33-7/h11-12,14-15,17-18,20-22,25,28H,10,13,16,19,23-24,26-27H2,1-9H3/b12-11-,15-14-,18-17-,21-20-,25-22+.
What are the key properties of methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate?
methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate has a molecular weight of 502.86 g/mol, XLogP of 9.50, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E,10Z,13Z,16Z,19Z)-7-[tert-butyl(dimethyl)silyl]oxy-2,2-dimethyldocosa-8,10,13,16,19-pentaenoate is sourced from PubChem (CID 164938304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).