methyl (8E,11E)-icosa-8,11-dienoate

C21H38O2 — CID 5365673

IUPACmethyl (8E,11E)-icosa-8,11-dienoate
SMILESCCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14H,3-9,12,15-20H2,1-2H3/b11-10+,14-13+
InChIKeyZKWFNMCEQQQMRX-IWCZYTNJSA-N
MW322.53 g/mol
LogP6.75
Rot. Bonds16

About methyl (8E,11E)-icosa-8,11-dienoate

methyl (8E,11E)-icosa-8,11-dienoate (PubChem CID 5365673) has the molecular formula C21H38O2 and a molecular weight of 322.53 g/mol. Its IUPAC name is methyl (8E,11E)-icosa-8,11-dienoate.

Molecular Properties

Compound Namemethyl (8E,11E)-icosa-8,11-dienoate
PubChem CID5365673
Molecular FormulaC21H38O2
Molecular Weight322.53 g/mol
Exact Mass322.29
IUPAC Namemethyl (8E,11E)-icosa-8,11-dienoate
SMILESCCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC
InChIInChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14H,3-9,12,15-20H2,1-2H3/b11-10+,14-13+
InChIKeyZKWFNMCEQQQMRX-IWCZYTNJSA-N
XLogP6.75
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.53
LogP ≤ 56.75
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'}

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Related Compounds

methyl octadeca-6,9-dienoate
CID 549027
methyl icosa-8,11,14-trienoate
CID 519411
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 (8E,11E)-icosa-8,11-dienoate?
The IUPAC name of methyl (8E,11E)-icosa-8,11-dienoate (CID 5365673) is methyl (8E,11E)-icosa-8,11-dienoate.
What is the SMILES notation for methyl (8E,11E)-icosa-8,11-dienoate?
The canonical SMILES for methyl (8E,11E)-icosa-8,11-dienoate is CCCCCCCC/C=C/C/C=C/CCCCCCC(=O)OC.
What is the InChIKey of methyl (8E,11E)-icosa-8,11-dienoate?
The InChIKey is ZKWFNMCEQQQMRX-IWCZYTNJSA-N. The full InChI is InChI=1S/C21H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21(22)23-2/h10-11,13-14H,3-9,12,15-20H2,1-2H3/b11-10+,14-13+.
What are the key properties of methyl (8E,11E)-icosa-8,11-dienoate?
methyl (8E,11E)-icosa-8,11-dienoate has a molecular weight of 322.53 g/mol, XLogP of 6.75, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (8E,11E)-icosa-8,11-dienoate is sourced from PubChem (CID 5365673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).