methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate

C22H38O3Si — CID 135021700

About methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate

methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate (PubChem CID 135021700) has the molecular formula C22H38O3Si and a molecular weight of 378.63 g/mol. Its IUPAC name is methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate.

Molecular Properties

• Compound Name: methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate
• PubChem CID: 135021700
• Molecular Formula: C22H38O3Si
• Molecular Weight: 378.63 g/mol
• Exact Mass: 378.26
• IUPAC Name: methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate
• SMILES: COC(=O)/C=C/CC[C@@H](C)C/C=C/C=C\C=C\CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H38O3Si/c1-20(17-13-14-18-21(23)24-5)16-12-10-8-9-11-15-19-25-26(6,7)22(2,3)4/h8-12,14-15,18,20H,13,16-17,19H2,1-7H3/b9-8-,12-10+,15-11+,18-14+/t20-/m0/s1
• InChIKey: MKJYJQZHFRDCNH-PVZAZIPXSA-N
• XLogP: 6.21
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	378.63
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate?

The IUPAC name of methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate (CID 135021700) is methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate.

What is the SMILES notation for methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate?

The canonical SMILES for methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate is COC(=O)/C=C/CC[C@@H](C)C/C=C/C=C\C=C\CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate?

The InChIKey is MKJYJQZHFRDCNH-PVZAZIPXSA-N. The full InChI is InChI=1S/C22H38O3Si/c1-20(17-13-14-18-21(23)24-5)16-12-10-8-9-11-15-19-25-26(6,7)22(2,3)4/h8-12,14-15,18,20H,13,16-17,19H2,1-7H3/b9-8-,12-10+,15-11+,18-14+/t20-/m0/s1.

What are the key properties of methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate?

methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate has a molecular weight of 378.63 g/mol, XLogP of 6.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,6R,8E,10Z,12E)-14-[tert-butyl(dimethyl)silyl]oxy-6-methyltetradeca-2,8,10,12-tetraenoate is sourced from PubChem (CID 135021700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).