(9Z,11E,13Z)-octadeca-9,11,13-trienoate

C18H29O2- — CID 25244650

IUPAC(9Z,11E,13Z)-octadeca-9,11,13-trienoate
SMILESCCCC/C=C\C=C\C=C/CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5-,8-7+,10-9-
InChIKeyCUXYLFPMQMFGPL-BGDVVUGTSA-M
MW277.43 g/mol
LogP4.33
Rot. Bonds13

About (9Z,11E,13Z)-octadeca-9,11,13-trienoate

(9Z,11E,13Z)-octadeca-9,11,13-trienoate (PubChem CID 25244650) has the molecular formula C18H29O2- and a molecular weight of 277.43 g/mol. Its IUPAC name is (9Z,11E,13Z)-octadeca-9,11,13-trienoate.

Molecular Properties

Compound Name(9Z,11E,13Z)-octadeca-9,11,13-trienoate
PubChem CID25244650
Molecular FormulaC18H29O2-
Molecular Weight277.43 g/mol
Exact Mass277.22
IUPAC Name(9Z,11E,13Z)-octadeca-9,11,13-trienoate
SMILESCCCC/C=C\C=C\C=C/CCCCCCCC(=O)[O-]
InChIInChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5-,8-7+,10-9-
InChIKeyCUXYLFPMQMFGPL-BGDVVUGTSA-M
XLogP4.33
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.43
LogP ≤ 54.33
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

potassium (10E,12E)-octadeca-10,12-dienoate
CID 101366415
(Z)-tetradec-9-enoate
CID 5461014
(E)-octadec-13-enoate
CID 19042742
(9E,11E,13E,15E)-octadeca-9,11,13,15-tetraenoate
CID 5460991
lanthanum(3+);tris((Z)-tetradec-9-enoate)
CID 158310142
(E)-triacont-15-enoate
CID 59800253
icosa-5,15-dienoate
CID 57350570
hexakis((Z)-octadec-9-enoate);uranium
CID 173422763
tris((Z)-icos-11-enoate);neodymium(3+)
CID 175691985
(5E,15Z)-icosa-5,15-dienoate
CID 154825312
tris(octadec-9-enoate);thulium(3+)
CID 173065522
lithium (Z)-octadec-9-enoate
CID 23673654

Frequently Asked Questions

What is the IUPAC name of (9Z,11E,13Z)-octadeca-9,11,13-trienoate?
The IUPAC name of (9Z,11E,13Z)-octadeca-9,11,13-trienoate (CID 25244650) is (9Z,11E,13Z)-octadeca-9,11,13-trienoate.
What is the SMILES notation for (9Z,11E,13Z)-octadeca-9,11,13-trienoate?
The canonical SMILES for (9Z,11E,13Z)-octadeca-9,11,13-trienoate is CCCC/C=C\C=C\C=C/CCCCCCCC(=O)[O-].
What is the InChIKey of (9Z,11E,13Z)-octadeca-9,11,13-trienoate?
The InChIKey is CUXYLFPMQMFGPL-BGDVVUGTSA-M. The full InChI is InChI=1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h5-10H,2-4,11-17H2,1H3,(H,19,20)/p-1/b6-5-,8-7+,10-9-.
What are the key properties of (9Z,11E,13Z)-octadeca-9,11,13-trienoate?
(9Z,11E,13Z)-octadeca-9,11,13-trienoate has a molecular weight of 277.43 g/mol, XLogP of 4.33, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9Z,11E,13Z)-octadeca-9,11,13-trienoate is sourced from PubChem (CID 25244650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).