ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate

C20H34O2 — CID 153431583

IUPACethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate
SMILES[2H]C([2H])(/C=C\CC)/C=C\C([2H])([2H])/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-/i7D2,10D2
InChIKeyJYYFMIOPGOFNPK-WEVUPVHQSA-N
MW310.51 g/mol
LogP6.14
Rot. Bonds14

About ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate

ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate (PubChem CID 153431583) has the molecular formula C20H34O2 and a molecular weight of 310.51 g/mol. Its IUPAC name is ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate
PubChem CID153431583
Molecular FormulaC20H34O2
Molecular Weight310.51 g/mol
Exact Mass310.28
IUPAC Nameethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate
SMILES[2H]C([2H])(/C=C\CC)/C=C\C([2H])([2H])/C=C\CCCCCCCC(=O)OCC
InChIInChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-/i7D2,10D2
InChIKeyJYYFMIOPGOFNPK-WEVUPVHQSA-N
XLogP6.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500310.51
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate with MolForge

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Related Compounds

ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate
CID 87293590
ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
CID 175771564
CID 175771564
ethyl (5Z,8Z,11E,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 169439998
ethyl (5Z,8E,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoate
CID 172866485
ethyl (E)-11-iodoundec-10-enoate
CID 100951018
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl 3-[[(Z)-dodec-9-enyl]amino]propanoate
CID 155420354
methyl (Z)-octadec-15-enoate
CID 12963319
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246

Frequently Asked Questions

What is the IUPAC name of ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate?
The IUPAC name of ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate (CID 153431583) is ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate.
What is the SMILES notation for ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate?
The canonical SMILES for ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate is [2H]C([2H])(/C=C\CC)/C=C\C([2H])([2H])/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate?
The InChIKey is JYYFMIOPGOFNPK-WEVUPVHQSA-N. The full InChI is InChI=1S/C20H34O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h5-6,8-9,11-12H,3-4,7,10,13-19H2,1-2H3/b6-5-,9-8-,12-11-/i7D2,10D2.
What are the key properties of ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate?
ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate has a molecular weight of 310.51 g/mol, XLogP of 6.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate is sourced from PubChem (CID 153431583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).