(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid

C64H108O6 — CID 118104873

IUPAC(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C24H46O2.C20H32O2.C20H30O2/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;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-23H2,1H3,(H,25,26);6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);10-19H,2-9H2,1H3,(H,21,22)/b10-9-;7-6-,10-9-,13-12-,16-15-;11-10+,13-12+,15-14+,17-16+,19-18+
InChIKeyPLGNFNTULHHAMJ-OATNWDJFSA-N
MW973.56 g/mol
LogP20.66
Rot. Bonds48

About (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid

(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid (PubChem CID 118104873) has the molecular formula C64H108O6 and a molecular weight of 973.56 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid.

Molecular Properties

Compound Name(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid
PubChem CID118104873
Molecular FormulaC64H108O6
Molecular Weight973.56 g/mol
Exact Mass972.81
IUPAC Name(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O
InChIInChI=1S/C24H46O2.C20H32O2.C20H30O2/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;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-23H2,1H3,(H,25,26);6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);10-19H,2-9H2,1H3,(H,21,22)/b10-9-;7-6-,10-9-,13-12-,16-15-;11-10+,13-12+,15-14+,17-16+,19-18+
InChIKeyPLGNFNTULHHAMJ-OATNWDJFSA-N
XLogP20.66
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds48
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.56
LogP ≤ 520.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid with MolForge

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Related Compounds

docosa-2,4,6,8,10-pentaenoic acid;(7Z,10Z,13Z,16Z,19Z)-docosa-7,10,13,16,19-pentaenoic acid
CID 87118761
octadeca-6,9,12-trienoic acid;(6Z,9Z,12Z)-octadeca-6,9,12-trienoic acid;bis(octadeca-9,11,13-trienoic acid)
CID 161443893
(7E,9Z,12Z)-octadeca-7,9,12-trienoic acid
CID 5312496
octadeca-6,9,11-trienoic acid
CID 85068576
icosa-2,4,6,8-tetraenoic acid;icosa-8,11,14,17-tetraenoic acid;18-methylnonadeca-2,4,6,8,10-pentaenoic acid
CID 87445030
(Z)-docos-13-enoic acid;(5E,8E,11E)-icosa-5,8,11-trienoic acid
CID 87638416
(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;nonanedioic acid
CID 161210613
(6E,9E,11E,14E)-icosa-6,9,11,14-tetraenoic acid
CID 100915198
(2E,4E,6E,8E)-henicosa-2,4,6,8-tetraenoic acid
CID 71774758
tetracosa-9,12,15,18-tetraenoic acid
CID 75955148
(9E,12E)-(113C)octadeca-9,12-dienoic acid
CID 171042521
(5Z,8Z,11Z,14Z)-henicosa-5,8,11,14-tetraenoic acid
CID 10591671

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid?
The IUPAC name of (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid (CID 118104873) is (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid.
What is the SMILES notation for (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid?
The canonical SMILES for (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.CCCCCCCC/C=C\CCCCCCCCCCCCCC(=O)O.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O.
What is the InChIKey of (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid?
The InChIKey is PLGNFNTULHHAMJ-OATNWDJFSA-N. The full InChI is InChI=1S/C24H46O2.C20H32O2.C20H30O2/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;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h9-10H,2-8,11-23H2,1H3,(H,25,26);6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);10-19H,2-9H2,1H3,(H,21,22)/b10-9-;7-6-,10-9-,13-12-,16-15-;11-10+,13-12+,15-14+,17-16+,19-18+.
What are the key properties of (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid?
(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid has a molecular weight of 973.56 g/mol, XLogP of 20.66, 48 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid;(Z)-tetracos-15-enoic acid is sourced from PubChem (CID 118104873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).