(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate

C36H59O2- — CID 86289173

IUPAC(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyXTVQYBHOOSVJTF-KUBAVDMBSA-M
MW523.87 g/mol
LogP10.68
Rot. Bonds28

About (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate

(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate (PubChem CID 86289173) has the molecular formula C36H59O2- and a molecular weight of 523.87 g/mol. Its IUPAC name is (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate.

Molecular Properties

Compound Name(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
PubChem CID86289173
Molecular FormulaC36H59O2-
Molecular Weight523.87 g/mol
Exact Mass523.45
IUPAC Name(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)[O-]
InChIInChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
InChIKeyXTVQYBHOOSVJTF-KUBAVDMBSA-M
XLogP10.68
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds28
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.87
LogP ≤ 510.68
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'}

Analyze (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate with MolForge

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Related Compounds

cesium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 175296421
sodium (9Z,12Z,15Z)-octadeca-9,12,15-trienoate
CID 23676667
calcium bis((9E,12E,15E)-octadeca-9,12,15-trienoate)
CID 22645987
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
(10Z,13Z,16Z)-docosa-10,13,16-trienoate
CID 86289994
(11Z,14Z,17Z,20Z)-hexacosa-11,14,17,20-tetraenoate
CID 86289180
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 (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate?
The IUPAC name of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate (CID 86289173) is (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate.
What is the SMILES notation for (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate?
The canonical SMILES for (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCCCCCCCCCCCCCC(=O)[O-].
What is the InChIKey of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate?
The InChIKey is XTVQYBHOOSVJTF-KUBAVDMBSA-M. The full InChI is InChI=1S/C36H60O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36(37)38/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-35H2,1H3,(H,37,38)/p-1/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-.
What are the key properties of (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate?
(18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate has a molecular weight of 523.87 g/mol, XLogP of 10.68, 28 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (18Z,21Z,24Z,27Z,30Z,33Z)-hexatriaconta-18,21,24,27,30,33-hexaenoate is sourced from PubChem (CID 86289173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).