methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

C21H34O3 — CID 125183159

IUPACmethyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILESCCCCC/C=C/C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-5-6-10-13-16-19-20(24-19)17-14-11-8-7-9-12-15-18-21(22)23-2/h7,9-11,13-14,19-20H,3-6,8,12,15-18H2,1-2H3/b9-7-,13-10+,14-11-/t19-,20+/m0/s1
InChIKeyDHUPCTVGLDZJCY-BVAJSAAQSA-N
MW334.50 g/mol
LogP5.52
Rot. Bonds14

About methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate

methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate (PubChem CID 125183159) has the molecular formula C21H34O3 and a molecular weight of 334.50 g/mol. Its IUPAC name is methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate.

Molecular Properties

Compound Namemethyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
PubChem CID125183159
Molecular FormulaC21H34O3
Molecular Weight334.50 g/mol
Exact Mass334.25
IUPAC Namemethyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate
SMILESCCCCC/C=C/C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC
InChIInChI=1S/C21H34O3/c1-3-4-5-6-10-13-16-19-20(24-19)17-14-11-8-7-9-12-15-18-21(22)23-2/h7,9-11,13-14,19-20H,3-6,8,12,15-18H2,1-2H3/b9-7-,13-10+,14-11-/t19-,20+/m0/s1
InChIKeyDHUPCTVGLDZJCY-BVAJSAAQSA-N
XLogP5.52
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.50
LogP ≤ 55.52
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 methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate with MolForge

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Related Compounds

methyl (5E,8E,11E)-13-(3-pentyloxiran-2-yl)trideca-5,8,11-trienoate
CID 13049246
methyl 14-(3-ethyloxiran-2-yl)tetradeca-9,12-dienoate
CID 78382159
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
(5E,8E)-10-[(2S,3R)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoic acid
CID 11609450
(Z)-7-[(2S,3R)-3-[(2Z,5E)-undeca-2,5-dienyl]oxiran-2-yl]hept-5-enoic acid
CID 124511242
methyl 16-(3-ethyloxiran-2-yl)hexadeca-8,14-dienoate
CID 90971635
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (Z)-undec-5-enoate
CID 11469683

Frequently Asked Questions

What is the IUPAC name of methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
The IUPAC name of methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate (CID 125183159) is methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate.
What is the SMILES notation for methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
The canonical SMILES for methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate is CCCCC/C=C/C[C@@H]1O[C@@H]1C/C=C\C/C=C\CCCC(=O)OC.
What is the InChIKey of methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
The InChIKey is DHUPCTVGLDZJCY-BVAJSAAQSA-N. The full InChI is InChI=1S/C21H34O3/c1-3-4-5-6-10-13-16-19-20(24-19)17-14-11-8-7-9-12-15-18-21(22)23-2/h7,9-11,13-14,19-20H,3-6,8,12,15-18H2,1-2H3/b9-7-,13-10+,14-11-/t19-,20+/m0/s1.
What are the key properties of methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate?
methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate has a molecular weight of 334.50 g/mol, XLogP of 5.52, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5Z,8Z)-10-[(2R,3S)-3-[(E)-oct-2-enyl]oxiran-2-yl]deca-5,8-dienoate is sourced from PubChem (CID 125183159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).