ethyl octadeca-9,11-dienoate

C20H36O2 — CID 71333061

IUPACethyl octadeca-9,11-dienoate
SMILESCCCCCCC=CC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h9-12H,3-8,13-19H2,1-2H3
InChIKeyZREKOPQLWZLLHM-UHFFFAOYSA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds15

About ethyl octadeca-9,11-dienoate

ethyl octadeca-9,11-dienoate (PubChem CID 71333061) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethyl octadeca-9,11-dienoate.

Molecular Properties

Compound Nameethyl octadeca-9,11-dienoate
PubChem CID71333061
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethyl octadeca-9,11-dienoate
SMILESCCCCCCC=CC=CCCCCCCCC(=O)OCC
InChIInChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h9-12H,3-8,13-19H2,1-2H3
InChIKeyZREKOPQLWZLLHM-UHFFFAOYSA-N
XLogP6.36
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.51
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (Z)-icos-9-enoate
CID 72941815
ethyl octadec-8-enoate
CID 71350628
ethyl octadeca-5,10,12-trienoate
CID 71346061
CID 175771564
CID 175771564
ethyl (5Z,7E)-dodeca-5,7-dienoate
CID 14633807
ethyl (11Z)-icosa-11,14-dienoate
CID 77134635
ethyl (9Z,11E)-12-trimethylsilyldodeca-9,11-dienoate
CID 100918359
ethyl octadec-9-enoate;octadec-9-enoic acid
CID 173380169
ethyl 18-octadecanoyloxyoctadec-9-enoate
CID 85380657
ethyl (Z)-octadec-9-enoate;(Z)-octadec-9-enoic acid
CID 135354246
ethyl (Z)-octadec-9-enoate;propanoic acid
CID 86601844
ethyl (6E,9Z,12E)-octadeca-6,9,12-trienoate
CID 124933434

Frequently Asked Questions

What is the IUPAC name of ethyl octadeca-9,11-dienoate?
The IUPAC name of ethyl octadeca-9,11-dienoate (CID 71333061) is ethyl octadeca-9,11-dienoate.
What is the SMILES notation for ethyl octadeca-9,11-dienoate?
The canonical SMILES for ethyl octadeca-9,11-dienoate is CCCCCCC=CC=CCCCCCCCC(=O)OCC.
What is the InChIKey of ethyl octadeca-9,11-dienoate?
The InChIKey is ZREKOPQLWZLLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36O2/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22-4-2/h9-12H,3-8,13-19H2,1-2H3.
What are the key properties of ethyl octadeca-9,11-dienoate?
ethyl octadeca-9,11-dienoate has a molecular weight of 308.51 g/mol, XLogP of 6.36, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl octadeca-9,11-dienoate is sourced from PubChem (CID 71333061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).