methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate

C24H48O5Si — CID 13234576

IUPACmethyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate
SMILESCCCCC[C@@H](OC)[C@@H](O[Si](C)(C)C)[C@@H](/C=C\CCCCCCCC(=O)OC)OC
InChIInChI=1S/C24H48O5Si/c1-8-9-15-18-21(26-2)24(29-30(5,6)7)22(27-3)19-16-13-11-10-12-14-17-20-23(25)28-4/h16,19,21-22,24H,8-15,17-18,20H2,1-7H3/b19-16-/t21-,22-,24-/m1/s1
InChIKeyZOKWFXNHJPRPSX-KPFBJKSHSA-N
MW444.73 g/mol
LogP6.28
Rot. Bonds19

About methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate

methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate (PubChem CID 13234576) has the molecular formula C24H48O5Si and a molecular weight of 444.73 g/mol. Its IUPAC name is methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate.

Molecular Properties

Compound Namemethyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate
PubChem CID13234576
Molecular FormulaC24H48O5Si
Molecular Weight444.73 g/mol
Exact Mass444.33
IUPAC Namemethyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate
SMILESCCCCC[C@@H](OC)[C@@H](O[Si](C)(C)C)[C@@H](/C=C\CCCCCCCC(=O)OC)OC
InChIInChI=1S/C24H48O5Si/c1-8-9-15-18-21(26-2)24(29-30(5,6)7)22(27-3)19-16-13-11-10-12-14-17-20-23(25)28-4/h16,19,21-22,24H,8-15,17-18,20H2,1-7H3/b19-16-/t21-,22-,24-/m1/s1
InChIKeyZOKWFXNHJPRPSX-KPFBJKSHSA-N
XLogP6.28
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.73
LogP ≤ 56.28
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 (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate?
The IUPAC name of methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate (CID 13234576) is methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate.
What is the SMILES notation for methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate?
The canonical SMILES for methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate is CCCCC[C@@H](OC)[C@@H](O[Si](C)(C)C)[C@@H](/C=C\CCCCCCCC(=O)OC)OC.
What is the InChIKey of methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate?
The InChIKey is ZOKWFXNHJPRPSX-KPFBJKSHSA-N. The full InChI is InChI=1S/C24H48O5Si/c1-8-9-15-18-21(26-2)24(29-30(5,6)7)22(27-3)19-16-13-11-10-12-14-17-20-23(25)28-4/h16,19,21-22,24H,8-15,17-18,20H2,1-7H3/b19-16-/t21-,22-,24-/m1/s1.
What are the key properties of methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate?
methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate has a molecular weight of 444.73 g/mol, XLogP of 6.28, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z,11R,12R,13R)-11,13-dimethoxy-12-trimethylsilyloxyoctadec-9-enoate is sourced from PubChem (CID 13234576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).