ethyl (9Z,12Z)-octadeca-9,12-dienoate

C20H36O2 — CID 5282184

IUPACethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=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/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-
InChIKeyFMMOOAYVCKXGMF-MURFETPASA-N
MW308.51 g/mol
LogP6.36
Rot. Bonds15

About ethyl (9Z,12Z)-octadeca-9,12-dienoate

ethyl (9Z,12Z)-octadeca-9,12-dienoate (PubChem CID 5282184) has the molecular formula C20H36O2 and a molecular weight of 308.51 g/mol. Its IUPAC name is ethyl (9Z,12Z)-octadeca-9,12-dienoate.

Molecular Properties

Compound Nameethyl (9Z,12Z)-octadeca-9,12-dienoate
PubChem CID5282184
Molecular FormulaC20H36O2
Molecular Weight308.51 g/mol
Exact Mass308.27
IUPAC Nameethyl (9Z,12Z)-octadeca-9,12-dienoate
SMILESCCCCC/C=C\C/C=C\CCCCCCCC(=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/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-
InChIKeyFMMOOAYVCKXGMF-MURFETPASA-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': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The IUPAC name of ethyl (9Z,12Z)-octadeca-9,12-dienoate (CID 5282184) is ethyl (9Z,12Z)-octadeca-9,12-dienoate.
What is the SMILES notation for ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The canonical SMILES for ethyl (9Z,12Z)-octadeca-9,12-dienoate is CCCCC/C=C\C/C=C\CCCCCCCC(=O)OCC.
What is the InChIKey of ethyl (9Z,12Z)-octadeca-9,12-dienoate?
The InChIKey is FMMOOAYVCKXGMF-MURFETPASA-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/h8-9,11-12H,3-7,10,13-19H2,1-2H3/b9-8-,12-11-.
What are the key properties of ethyl (9Z,12Z)-octadeca-9,12-dienoate?
ethyl (9Z,12Z)-octadeca-9,12-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 (9Z,12Z)-octadeca-9,12-dienoate is sourced from PubChem (CID 5282184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).