methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate

C33H64O4Si2 — CID 10908005

IUPACmethyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate
SMILESCCCCC/C=C\C[C@H](CC/C=C/C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O4Si2/c1-13-14-15-16-17-20-24-29(36-38(9,10)32(2,3)4)25-21-18-19-22-26-30(27-23-28-31(34)35-8)37-39(11,12)33(5,6)7/h17-20,22,26,29-30H,13-16,21,23-25,27-28H2,1-12H3/b19-18+,20-17-,26-22-/t29-,30-/m1/s1
InChIKeyPUTQDQOYFZGGBZ-ZWCOEYEWSA-N
MW581.04 g/mol
LogP10.53
Rot. Bonds19

About methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate

methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate (PubChem CID 10908005) has the molecular formula C33H64O4Si2 and a molecular weight of 581.04 g/mol. Its IUPAC name is methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate.

Molecular Properties

Compound Namemethyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate
PubChem CID10908005
Molecular FormulaC33H64O4Si2
Molecular Weight581.04 g/mol
Exact Mass580.43
IUPAC Namemethyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate
SMILESCCCCC/C=C\C[C@H](CC/C=C/C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C33H64O4Si2/c1-13-14-15-16-17-20-24-29(36-38(9,10)32(2,3)4)25-21-18-19-22-26-30(27-23-28-31(34)35-8)37-39(11,12)33(5,6)7/h17-20,22,26,29-30H,13-16,21,23-25,27-28H2,1-12H3/b19-18+,20-17-,26-22-/t29-,30-/m1/s1
InChIKeyPUTQDQOYFZGGBZ-ZWCOEYEWSA-N
XLogP10.53
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.04
LogP ≤ 510.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

Analyze methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate?
The IUPAC name of methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate (CID 10908005) is methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate.
What is the SMILES notation for methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate?
The canonical SMILES for methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate is CCCCC/C=C\C[C@H](CC/C=C/C=C\[C@H](CCCC(=O)OC)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate?
The InChIKey is PUTQDQOYFZGGBZ-ZWCOEYEWSA-N. The full InChI is InChI=1S/C33H64O4Si2/c1-13-14-15-16-17-20-24-29(36-38(9,10)32(2,3)4)25-21-18-19-22-26-30(27-23-28-31(34)35-8)37-39(11,12)33(5,6)7/h17-20,22,26,29-30H,13-16,21,23-25,27-28H2,1-12H3/b19-18+,20-17-,26-22-/t29-,30-/m1/s1.
What are the key properties of methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate?
methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate has a molecular weight of 581.04 g/mol, XLogP of 10.53, 19 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,6Z,8E,12S,14Z)-5,12-bis[[tert-butyl(dimethyl)silyl]oxy]icosa-6,8,14-trienoate is sourced from PubChem (CID 10908005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).