methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate

C30H58O5Si3 — CID 91733260

IUPACmethyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate
SMILESCCCCCC(/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H58O5Si3/c1-12-13-18-22-27(33-36(3,4)5)23-19-16-14-15-17-20-24-28(34-37(6,7)8)29(35-38(9,10)11)25-21-26-30(31)32-2/h14-17,19-20,23-24,27-29H,12-13,18,21-22,25-26H2,1-11H3/b16-14-,17-15+,23-19+,24-20+
InChIKeyKJAUCXLZFNVUTA-YDYYVGSBSA-N
MW583.05 g/mol
LogP8.80
Rot. Bonds20

About methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate

methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate (PubChem CID 91733260) has the molecular formula C30H58O5Si3 and a molecular weight of 583.05 g/mol. Its IUPAC name is methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate.

Molecular Properties

Compound Namemethyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate
PubChem CID91733260
Molecular FormulaC30H58O5Si3
Molecular Weight583.05 g/mol
Exact Mass582.36
IUPAC Namemethyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate
SMILESCCCCCC(/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H58O5Si3/c1-12-13-18-22-27(33-36(3,4)5)23-19-16-14-15-17-20-24-28(34-37(6,7)8)29(35-38(9,10)11)25-21-26-30(31)32-2/h14-17,19-20,23-24,27-29H,12-13,18,21-22,25-26H2,1-11H3/b16-14-,17-15+,23-19+,24-20+
InChIKeyKJAUCXLZFNVUTA-YDYYVGSBSA-N
XLogP8.80
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.05
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate?
The IUPAC name of methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate (CID 91733260) is methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate.
What is the SMILES notation for methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate?
The canonical SMILES for methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate is CCCCCC(/C=C/C=C\C=C\C=C\C(O[Si](C)(C)C)C(CCCC(=O)OC)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate?
The InChIKey is KJAUCXLZFNVUTA-YDYYVGSBSA-N. The full InChI is InChI=1S/C30H58O5Si3/c1-12-13-18-22-27(33-36(3,4)5)23-19-16-14-15-17-20-24-28(34-37(6,7)8)29(35-38(9,10)11)25-21-26-30(31)32-2/h14-17,19-20,23-24,27-29H,12-13,18,21-22,25-26H2,1-11H3/b16-14-,17-15+,23-19+,24-20+.
What are the key properties of methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate?
methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate has a molecular weight of 583.05 g/mol, XLogP of 8.80, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (7E,9E,11Z,13E)-5,6,15-tris(trimethylsilyloxy)icosa-7,9,11,13-tetraenoate is sourced from PubChem (CID 91733260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).