calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)

C36H58CaO4 — CID 22645987

IUPACcalcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*4-3+,7-6+,10-9+;
InChIKeyCIRHMZHRSIZIGV-KZZAEGNVSA-L
MW594.93 g/mol
LogP8.27
Rot. Bonds26

About calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)

calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate) (PubChem CID 22645987) has the molecular formula C36H58CaO4 and a molecular weight of 594.93 g/mol. Its IUPAC name is calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate).

Molecular Properties

Compound Namecalcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
PubChem CID22645987
Molecular FormulaC36H58CaO4
Molecular Weight594.93 g/mol
Exact Mass594.40
IUPAC Namecalcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
SMILESCC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2]
InChIInChI=1S/2C18H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*4-3+,7-6+,10-9+;
InChIKeyCIRHMZHRSIZIGV-KZZAEGNVSA-L
XLogP8.27
TPSA80.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.93
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
CID 86289173
cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 23676667
sodium (6Z,9Z,12Z,15Z)-octadeca-6,9,12,15-tetraenoate
CID 71480316
(8Z,11Z,14Z,17Z)-tricosa-8,11,14,17-tetraenoate
CID 140590497
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
sodium icosa-11,14-dienoate
CID 155896893
tetrakis((9Z,12Z)-octadeca-9,12-dienoate);zirconium(4+)
CID 122706867
cerium(4+);tetrakis((9Z,12Z)-octadeca-9,12-dienoate)
CID 173279431
iron(3+);tris((9Z,12Z)-octadeca-9,12-dienoate)
CID 20842033
sodium (11Z,14Z)-icosa-11,14-dienoate
CID 155906051

Frequently Asked Questions

What is the IUPAC name of calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)?
The IUPAC name of calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate) (CID 22645987) is calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate).
What is the SMILES notation for calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)?
The canonical SMILES for calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate) is CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].CC/C=C/C/C=C/C/C=C/CCCCCCCC(=O)[O-].[Ca+2].
What is the InChIKey of calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)?
The InChIKey is CIRHMZHRSIZIGV-KZZAEGNVSA-L. The full InChI is InChI=1S/2C18H30O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*3-4,6-7,9-10H,2,5,8,11-17H2,1H3,(H,19,20);/q;;+2/p-2/b2*4-3+,7-6+,10-9+;.
What are the key properties of calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)?
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate) has a molecular weight of 594.93 g/mol, XLogP of 8.27, 26 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate) is sourced from PubChem (CID 22645987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).