methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate

C30H60O5Si3 — CID 91696879

IUPACmethyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate
SMILESCOC(=O)CCC/C=C\C/C=C\C/C=C\CC(O[Si](C)(C)C)C(CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H60O5Si3/c1-27(33-36(3,4)5)23-22-25-29(35-38(9,10)11)28(34-37(6,7)8)24-20-18-16-14-12-13-15-17-19-21-26-30(31)32-2/h12,14-15,17-18,20,27-29H,13,16,19,21-26H2,1-11H3/b14-12-,17-15-,20-18-
InChIKeyPICZXPSZQBCXHA-NHEYHVDRSA-N
MW585.06 g/mol
LogP9.02
Rot. Bonds21

About methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate

methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate (PubChem CID 91696879) has the molecular formula C30H60O5Si3 and a molecular weight of 585.06 g/mol. Its IUPAC name is methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate
PubChem CID91696879
Molecular FormulaC30H60O5Si3
Molecular Weight585.06 g/mol
Exact Mass584.37
IUPAC Namemethyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate
SMILESCOC(=O)CCC/C=C\C/C=C\C/C=C\CC(O[Si](C)(C)C)C(CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C
InChIInChI=1S/C30H60O5Si3/c1-27(33-36(3,4)5)23-22-25-29(35-38(9,10)11)28(34-37(6,7)8)24-20-18-16-14-12-13-15-17-19-21-26-30(31)32-2/h12,14-15,17-18,20,27-29H,13,16,19,21-26H2,1-11H3/b14-12-,17-15-,20-18-
InChIKeyPICZXPSZQBCXHA-NHEYHVDRSA-N
XLogP9.02
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.06
LogP ≤ 59.02
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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate?
The IUPAC name of methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate (CID 91696879) is methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate.
What is the SMILES notation for methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate?
The canonical SMILES for methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate is COC(=O)CCC/C=C\C/C=C\C/C=C\CC(O[Si](C)(C)C)C(CCCC(C)O[Si](C)(C)C)O[Si](C)(C)C.
What is the InChIKey of methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate?
The InChIKey is PICZXPSZQBCXHA-NHEYHVDRSA-N. The full InChI is InChI=1S/C30H60O5Si3/c1-27(33-36(3,4)5)23-22-25-29(35-38(9,10)11)28(34-37(6,7)8)24-20-18-16-14-12-13-15-17-19-21-26-30(31)32-2/h12,14-15,17-18,20,27-29H,13,16,19,21-26H2,1-11H3/b14-12-,17-15-,20-18-.
What are the key properties of methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate?
methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate has a molecular weight of 585.06 g/mol, XLogP of 9.02, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z,11Z)-14,15,19-tris(trimethylsilyloxy)icosa-5,8,11-trienoate is sourced from PubChem (CID 91696879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).