[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

C21H36O3 — CID 92852361

IUPAC[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CO1
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1
InChIKeyLOGTZDQTPQYKEN-GSNKCQISSA-N
MW336.52 g/mol
LogP5.74
Rot. Bonds16

About [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate

[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 92852361) has the molecular formula C21H36O3 and a molecular weight of 336.52 g/mol. Its IUPAC name is [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Name[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID92852361
Molecular FormulaC21H36O3
Molecular Weight336.52 g/mol
Exact Mass336.27
IUPAC Name[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CO1
InChIInChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1
InChIKeyLOGTZDQTPQYKEN-GSNKCQISSA-N
XLogP5.74
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.52
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate with MolForge

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Related Compounds

oxiran-2-ylmethyl (Z)-tetradec-9-enoate
CID 171784698
oxiran-2-ylmethyl (E)-undec-5-enoate
CID 102240282
1,3-dioxolan-4-ylmethyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
CID 66739132
oxiran-2-ylmethyl (E)-non-6-enoate
CID 102240268
2-(oxiran-2-ylmethoxymethyl)oxirane;pentyl (Z)-octadec-9-enoate
CID 174667937
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate
CID 95162554
[3-(octadec-9-enoyloxymethyl)-1,4,6,9-tetraoxa-5-boranuidaspiro[4.4]nonan-8-yl]methyl octadec-9-enoate
CID 170846327
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
3-octadeca-9,12-dienoyloxypropyl octadeca-9,12-dienoate
CID 140749244
bis(octadeca-9,12-dienyl) hexanedioate
CID 54408649
hexadecyl (9Z,12Z)-octadeca-9,12-dienoate
CID 6436521
tricosyl octadeca-9,12-dienoate
CID 162927514

Frequently Asked Questions

What is the IUPAC name of [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate (CID 92852361) is [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@@H]1CO1.
What is the InChIKey of [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is LOGTZDQTPQYKEN-GSNKCQISSA-N. The full InChI is InChI=1S/C21H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21(22)24-19-20-18-23-20/h6-7,9-10,20H,2-5,8,11-19H2,1H3/b7-6-,10-9-/t20-/m0/s1.
What are the key properties of [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate?
[(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate has a molecular weight of 336.52 g/mol, XLogP of 5.74, 16 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-oxiran-2-yl]methyl (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 92852361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).