methyl icosa-8,11,14-trienoate

C21H36O2 — CID 519411

IUPACmethyl icosa-8,11,14-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OC
InChIInChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3
InChIKeyQHATYOWJCAQINT-UHFFFAOYSA-N
MW320.52 g/mol
LogP6.53
Rot. Bonds15

About methyl icosa-8,11,14-trienoate

methyl icosa-8,11,14-trienoate (PubChem CID 519411) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is methyl icosa-8,11,14-trienoate.

Molecular Properties

Compound Namemethyl icosa-8,11,14-trienoate
PubChem CID519411
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namemethyl icosa-8,11,14-trienoate
SMILESCCCCCC=CCC=CCC=CCCCCCCC(=O)OC
InChIInChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3
InChIKeyQHATYOWJCAQINT-UHFFFAOYSA-N
XLogP6.53
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 56.53
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'}

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl (8E,11E)-icosa-8,11-dienoate
CID 5365673
methyl (13Z,16E)-docosa-13,16-dienoate
CID 53249651
methyl (7Z,11Z,14Z)-icosa-7,11,14-trienoate
CID 91694374
methyl (6Z,9Z,12Z)-octadeca-6,9,12-trienoate;hydrochloride
CID 162316575
methyl (9E,12E)-octadeca-9,12-dienoate;methyl (9E,12E,15E)-octadeca-9,12,15-trienoate;methyl (E)-octadec-9-enoate
CID 159619579
methyl (5Z)-icosa-5,8,11,14-tetraenoate
CID 141409710
methyl (Z)-dotriacont-15-enoate
CID 100966062
methyl octadec-7-enoate
CID 543314
methyl (Z)-octadec-12-enoate
CID 12963317
methyl (Z)-octadec-9-enoate
CID 5364509
methyl (E)-octadec-7-enoate
CID 5364440

Frequently Asked Questions

What is the IUPAC name of methyl icosa-8,11,14-trienoate?
The IUPAC name of methyl icosa-8,11,14-trienoate (CID 519411) is methyl icosa-8,11,14-trienoate.
What is the SMILES notation for methyl icosa-8,11,14-trienoate?
The canonical SMILES for methyl icosa-8,11,14-trienoate is CCCCCC=CCC=CCC=CCCCCCCC(=O)OC.
What is the InChIKey of methyl icosa-8,11,14-trienoate?
The InChIKey is QHATYOWJCAQINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h7-8,10-11,13-14H,3-6,9,12,15-20H2,1-2H3.
What are the key properties of methyl icosa-8,11,14-trienoate?
methyl icosa-8,11,14-trienoate has a molecular weight of 320.52 g/mol, XLogP of 6.53, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl icosa-8,11,14-trienoate is sourced from PubChem (CID 519411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).