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

C22H42O4Si — CID 86200897

IUPACmethyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate
SMILESCCCCCC(C=CC1OC1CCCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H42O4Si/c1-6-7-11-14-19(26-27(3,4)5)17-18-21-20(25-21)15-12-9-8-10-13-16-22(23)24-2/h17-21H,6-16H2,1-5H3
InChIKeyPIDONVZUKZZOQY-UHFFFAOYSA-N
MW398.66 g/mol
LogP6.01
Rot. Bonds16

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

methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate (PubChem CID 86200897) has the molecular formula C22H42O4Si and a molecular weight of 398.66 g/mol. Its IUPAC name is methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate.

Molecular Properties

Compound Namemethyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate
PubChem CID86200897
Molecular FormulaC22H42O4Si
Molecular Weight398.66 g/mol
Exact Mass398.29
IUPAC Namemethyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate
SMILESCCCCCC(C=CC1OC1CCCCCCCC(=O)OC)O[Si](C)(C)C
InChIInChI=1S/C22H42O4Si/c1-6-7-11-14-19(26-27(3,4)5)17-18-21-20(25-21)15-12-9-8-10-13-16-22(23)24-2/h17-21H,6-16H2,1-5H3
InChIKeyPIDONVZUKZZOQY-UHFFFAOYSA-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'}

Analyze methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate with MolForge

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Related Compounds

Mueggelone
CID 10266359
9-Hydroxy-12,13-epoxy-10-octadecenoic acid
CID 5282953
Gloeolactone
CID 10589748
9,10-Epoxy-13-hydroxy-11-octadecenoate
CID 5283016
(10R)-10-[(E)-2-[(2S,3S)-3-[(Z)-pent-2-enyl]oxiran-2-yl]ethenyl]oxecan-2-one
CID 10517777
(7Z,9E,11E)-12-{3-[(2Z,5Z)-octa-2,5-dien-1-yl]oxiran-2-yl}dodeca-7,9,11-trienoate
CID 132282533
(7Z,10Z,12E,14E)-15-{(2S,3S)-3-[(2Z)-pent-2-en-1-yl]oxiran-2-yl}pentadeca-7,10,12,14-tetraenoate
CID 132282543
9-Hydroperoxy-12,13-epoxy-10-octadecenoic acid
CID 5282861
(10Z,12S)-12-heptyl-1-oxacyclododec-10-en-2-one
CID 23655276
10-[(E)-2-[(2R,3R)-3-[(E)-pent-2-enyl]oxiran-2-yl]ethenyl]oxecan-2-one
CID 101936988
methyl (9Z,11E,13S)-13-acetyloxyoctadeca-9,11-dienoate
CID 162889134
methyl (9Z,11E,13S,15Z)-13-acetyloxyoctadeca-9,11,15-trienoate
CID 162894314

Frequently Asked Questions

What is the IUPAC name of methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate?
The IUPAC name of methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate (CID 86200897) is methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate.
What is the SMILES notation for methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate?
The canonical SMILES for methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate is CCCCCC(C=CC1OC1CCCCCCCC(=O)OC)O[Si](C)(C)C.
What is the InChIKey of methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate?
The InChIKey is PIDONVZUKZZOQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O4Si/c1-6-7-11-14-19(26-27(3,4)5)17-18-21-20(25-21)15-12-9-8-10-13-16-22(23)24-2/h17-21H,6-16H2,1-5H3.
What are the key properties of methyl 8-[3-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate?
methyl 8-[3-(3-trimethylsilyloxyoct-1-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-(3-trimethylsilyloxyoct-1-enyl)oxiran-2-yl]octanoate is sourced from PubChem (CID 86200897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).