methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

C21H36O2 — CID 5363092

IUPACmethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/b8-7-,11-10-,14-13-
InChIKeyQHATYOWJCAQINT-JPFHKJGASA-N
MW320.52 g/mol
LogP6.53
Rot. Bonds15

About methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate

methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (PubChem CID 5363092) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate.

Molecular Properties

Compound Namemethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
PubChem CID5363092
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Namemethyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate
SMILESCCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=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/b8-7-,11-10-,14-13-
InChIKeyQHATYOWJCAQINT-JPFHKJGASA-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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Frequently Asked Questions

What is the IUPAC name of methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?
The IUPAC name of methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate (CID 5363092) is methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate.
What is the SMILES notation for methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?
The canonical SMILES for methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate is CCCCC/C=C\C/C=C\C/C=C\CCCCCCC(=O)OC.
What is the InChIKey of methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?
The InChIKey is QHATYOWJCAQINT-JPFHKJGASA-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/b8-7-,11-10-,14-13-.
What are the key properties of methyl (8Z,11Z,14Z)-icosa-8,11,14-trienoate?
methyl (8Z,11Z,14Z)-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 (8Z,11Z,14Z)-icosa-8,11,14-trienoate is sourced from PubChem (CID 5363092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).