methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate

C22H42O4Si — CID 91749552

IUPACmethyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\C(O[Si](C)(C)C)C1OC1CCCCCCCC(=O)OC
InChIInChI=1S/C22H42O4Si/c1-6-7-8-10-14-17-20(26-27(3,4)5)22-19(25-22)16-13-11-9-12-15-18-21(23)24-2/h14,17,19-20,22H,6-13,15-16,18H2,1-5H3/b17-14-
InChIKeyFUHPXBDXDJMGOK-VKAVYKQESA-N
MW398.66 g/mol
LogP6.01
Rot. Bonds16

About methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate

methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate (PubChem CID 91749552) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate
PubChem CID91749552
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Namemethyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate
SMILESCCCCC/C=C\C(O[Si](C)(C)C)C1OC1CCCCCCCC(=O)OC
InChIInChI=1S/C22H42O4Si/c1-6-7-8-10-14-17-20(26-27(3,4)5)22-19(25-22)16-13-11-9-12-15-18-21(23)24-2/h14,17,19-20,22H,6-13,15-16,18H2,1-5H3/b17-14-
InChIKeyFUHPXBDXDJMGOK-VKAVYKQESA-N
XLogP6.01
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.66
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate?
The IUPAC name of methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate (CID 91749552) is methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate is CCCCC/C=C\C(O[Si](C)(C)C)C1OC1CCCCCCCC(=O)OC.
What is the InChIKey of methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate?
The InChIKey is FUHPXBDXDJMGOK-VKAVYKQESA-N. The full InChI is InChI=1S/C22H42O4Si/c1-6-7-8-10-14-17-20(26-27(3,4)5)22-19(25-22)16-13-11-9-12-15-18-21(23)24-2/h14,17,19-20,22H,6-13,15-16,18H2,1-5H3/b17-14-.
What are the key properties of methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate?
methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate has a molecular weight of 398.66 g/mol, XLogP of 6.01, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[3-[(Z)-1-trimethylsilyloxyoct-2-enyl]oxiran-2-yl]octanoate is sourced from PubChem (CID 91749552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).