(Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol

C42H84O3Si — CID 89388882

IUPAC(Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CCCCCCC/C=C\CCCCCCCC[Si](C)(C)C)CC(O)CO
InChIInChI=1S/C42H84O3Si/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37-45-42(39-41(44)40-43)36-33-30-27-24-21-18-15-14-17-20-23-26-29-32-35-38-46(2,3)4/h12-15,41-44H,5-11,16-40H2,1-4H3/b13-12-,15-14-
InChIKeyQUXXRLONBCQWTQ-ZJQKOVPWSA-N
MW665.22 g/mol
LogP13.51
Rot. Bonds37

About (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol

(Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol (PubChem CID 89388882) has the molecular formula C42H84O3Si and a molecular weight of 665.22 g/mol. Its IUPAC name is (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol.

Molecular Properties

Compound Name(Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol
PubChem CID89388882
Molecular FormulaC42H84O3Si
Molecular Weight665.22 g/mol
Exact Mass664.62
IUPAC Name(Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol
SMILESCCCCCCCC/C=C\CCCCCCCCOC(CCCCCCC/C=C\CCCCCCCC[Si](C)(C)C)CC(O)CO
InChIInChI=1S/C42H84O3Si/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37-45-42(39-41(44)40-43)36-33-30-27-24-21-18-15-14-17-20-23-26-29-32-35-38-46(2,3)4/h12-15,41-44H,5-11,16-40H2,1-4H3/b13-12-,15-14-
InChIKeyQUXXRLONBCQWTQ-ZJQKOVPWSA-N
XLogP13.51
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds37
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.22
LogP ≤ 513.51
H-Bond Donors ≤ 52
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'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol?
The IUPAC name of (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol (CID 89388882) is (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol.
What is the SMILES notation for (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol?
The canonical SMILES for (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol is CCCCCCCC/C=C\CCCCCCCCOC(CCCCCCC/C=C\CCCCCCCC[Si](C)(C)C)CC(O)CO.
What is the InChIKey of (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol?
The InChIKey is QUXXRLONBCQWTQ-ZJQKOVPWSA-N. The full InChI is InChI=1S/C42H84O3Si/c1-5-6-7-8-9-10-11-12-13-16-19-22-25-28-31-34-37-45-42(39-41(44)40-43)36-33-30-27-24-21-18-15-14-17-20-23-26-29-32-35-38-46(2,3)4/h12-15,41-44H,5-11,16-40H2,1-4H3/b13-12-,15-14-.
What are the key properties of (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol?
(Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol has a molecular weight of 665.22 g/mol, XLogP of 13.51, 37 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[(Z)-octadec-9-enoxy]-21-trimethylsilylhenicos-12-ene-1,2-diol is sourced from PubChem (CID 89388882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).