(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid

C42H62O4 — CID 18424809

About (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid

(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid (PubChem CID 18424809) has the molecular formula C42H62O4 and a molecular weight of 630.95 g/mol. Its IUPAC name is (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid.

Molecular Properties

• Compound Name: (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
• PubChem CID: 18424809
• Molecular Formula: C42H62O4
• Molecular Weight: 630.95 g/mol
• Exact Mass: 630.46
• IUPAC Name: (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid
• SMILES: CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O
• InChI: InChI=1S/C22H32O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-21H,2-9H2,1H3,(H,23,24);10-19H,2-9H2,1H3,(H,21,22)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+;11-10+,13-12+,15-14+,17-16+,19-18+
• InChIKey: SQUQKLVCTFBYBU-AOHRJLHVSA-N
• XLogP: 12.54
• TPSA: 74.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 27
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.95
LogP ≤ 5	12.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?

The IUPAC name of (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid (CID 18424809) is (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid.

What is the SMILES notation for (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?

The canonical SMILES for (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid is CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)O.CCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C=C/C(=O)O.

What is the InChIKey of (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?

The InChIKey is SQUQKLVCTFBYBU-AOHRJLHVSA-N. The full InChI is InChI=1S/C22H32O2.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;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h10-21H,2-9H2,1H3,(H,23,24);10-19H,2-9H2,1H3,(H,21,22)/b11-10+,13-12+,15-14+,17-16+,19-18+,21-20+;11-10+,13-12+,15-14+,17-16+,19-18+.

What are the key properties of (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid?

(2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid has a molecular weight of 630.95 g/mol, XLogP of 12.54, 27 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6E,8E,10E,12E)-docosa-2,4,6,8,10,12-hexaenoic acid;(2E,4E,6E,8E,10E)-icosa-2,4,6,8,10-pentaenoic acid is sourced from PubChem (CID 18424809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).