benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

C25H34O2 — CID 151994242

IUPACbenzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,12-13,16-18,20-21H,2,5,8,11,14-15,19,22-23H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKeyUFIHBOQTOJKALQ-LTKCOYKYSA-N
MW366.55 g/mol
LogP7.10
Rot. Bonds14

About benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate

benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (PubChem CID 151994242) has the molecular formula C25H34O2 and a molecular weight of 366.55 g/mol. Its IUPAC name is benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.

Molecular Properties

Compound Namebenzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
PubChem CID151994242
Molecular FormulaC25H34O2
Molecular Weight366.55 g/mol
Exact Mass366.26
IUPAC Namebenzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCc1ccccc1
InChIInChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,12-13,16-18,20-21H,2,5,8,11,14-15,19,22-23H2,1H3/b4-3-,7-6-,10-9-,13-12-
InChIKeyUFIHBOQTOJKALQ-LTKCOYKYSA-N
XLogP7.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.55
LogP ≤ 57.10
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 benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate with MolForge

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Related Compounds

benzyl (9Z,12Z)-octadeca-9,12-dienoate
CID 5368290
benzyl (Z)-hept-5-enoate
CID 163975250
[2-[[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxymethyl]-6-phenylmethoxyhexyl] (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 169317564
ethyl (6Z,12Z,15Z)-octadeca-6,12,15-trienoate
CID 142071444
benzyl heptadecanoate
CID 522569
ethyl (Z)-9-phenylnon-7-enoate
CID 102272083
ethyl (E)-9-phenylnon-7-enoate
CID 11230728
(E)-ethoxy-oxido-(6-oxo-6-phenylmethoxyhexylidene)phosphanium
CID 174212000
benzyl 12-oxotridecanoate
CID 21035822
26-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoyl]oxyhexacosanoic acid
CID 166098251
26-oxo-26-phenylmethoxyhexacosanoic acid
CID 155487553
benzyl 5-hydroxypentanoate
CID 19788674

Frequently Asked Questions

What is the IUPAC name of benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The IUPAC name of benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate (CID 151994242) is benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate.
What is the SMILES notation for benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The canonical SMILES for benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is CC/C=C\C/C=C\C/C=C\C/C=C\CCCCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
The InChIKey is UFIHBOQTOJKALQ-LTKCOYKYSA-N. The full InChI is InChI=1S/C25H34O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-25(26)27-23-24-20-17-16-18-21-24/h3-4,6-7,9-10,12-13,16-18,20-21H,2,5,8,11,14-15,19,22-23H2,1H3/b4-3-,7-6-,10-9-,13-12-.
What are the key properties of benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate?
benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate has a molecular weight of 366.55 g/mol, XLogP of 7.10, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate is sourced from PubChem (CID 151994242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).