methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate

C19H32O2 — CID 87293590

IUPACmethyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate
SMILES[2H]C([2H])(/C=C\CC)/C=C\CC/C=C\CCCCCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,11-12H,3,6,9-10,13-18H2,1-2H3/b5-4-,8-7-,12-11-/i6D2
InChIKeyYTDJGNSLONSDOH-WYFVENHOSA-N
MW294.48 g/mol
LogP5.75
Rot. Bonds13

About methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate

methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate (PubChem CID 87293590) has the molecular formula C19H32O2 and a molecular weight of 294.48 g/mol. Its IUPAC name is methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate.

Molecular Properties

Compound Namemethyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate
PubChem CID87293590
Molecular FormulaC19H32O2
Molecular Weight294.48 g/mol
Exact Mass294.25
IUPAC Namemethyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate
SMILES[2H]C([2H])(/C=C\CC)/C=C\CC/C=C\CCCCCCC(=O)OC
InChIInChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,11-12H,3,6,9-10,13-18H2,1-2H3/b5-4-,8-7-,12-11-/i6D2
InChIKeyYTDJGNSLONSDOH-WYFVENHOSA-N
XLogP5.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.48
LogP ≤ 55.75
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 methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate with MolForge

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Related Compounds

methyl (Z)-octadec-15-enoate
CID 12963319
methyl (13Z,16E,19E)-docosa-13,16,19-trienoate
CID 53249236
methyl (10E,13E,16E,19E)-docosa-10,13,16,19-tetraenoate
CID 10472831
ethyl (9Z,12Z,15Z)-11,11,14,14-tetradeuteriooctadeca-9,12,15-trienoate
CID 153431583
methyl dodeca-6,9-dienoate
CID 123311078
dimethyl (E)-triacont-15-enedioate
CID 10767955
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (Z)-hexadec-12-enoate
CID 10978485
methyl (E)-octadec-7-enoate
CID 5364440
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314

Frequently Asked Questions

What is the IUPAC name of methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate?
The IUPAC name of methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate (CID 87293590) is methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate.
What is the SMILES notation for methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate?
The canonical SMILES for methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate is [2H]C([2H])(/C=C\CC)/C=C\CC/C=C\CCCCCCC(=O)OC.
What is the InChIKey of methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate?
The InChIKey is YTDJGNSLONSDOH-WYFVENHOSA-N. The full InChI is InChI=1S/C19H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h4-5,7-8,11-12H,3,6,9-10,13-18H2,1-2H3/b5-4-,8-7-,12-11-/i6D2.
What are the key properties of methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate?
methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate has a molecular weight of 294.48 g/mol, XLogP of 5.75, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8Z,12Z,15Z)-14,14-dideuteriooctadeca-8,12,15-trienoate is sourced from PubChem (CID 87293590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).