[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate

C42H66O2 — CID 87586510

About [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate (PubChem CID 87586510) has the molecular formula C42H66O2 and a molecular weight of 602.99 g/mol. Its IUPAC name is [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate.

Molecular Properties

• Compound Name: [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate
• PubChem CID: 87586510
• Molecular Formula: C42H66O2
• Molecular Weight: 602.99 g/mol
• Exact Mass: 602.51
• IUPAC Name: [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate
• SMILES: CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C
• InChI: InChI=1S/C42H66O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33-42(43)44-41(36-40(7)32-28-30-38(4)5)35-34-39(6)31-27-29-37(2)3/h18-26,29-30,33-34,36,41H,8-17,27-28,31-32,35H2,1-7H3/b19-18+,21-20+,23-22+,25-24+,33-26+,39-34+,40-36+
• InChIKey: UUVBOJWDORGLKS-RYFZAXIQSA-N
• XLogP: 13.38
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.99
LogP ≤ 5	13.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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'}

Frequently Asked Questions

What is the IUPAC name of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate?

The IUPAC name of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate (CID 87586510) is [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate.

What is the SMILES notation for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate?

The canonical SMILES for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate is CCCCCCCCCCC/C=C/C=C/C=C/C=C/C=C/C(=O)OC(/C=C(\C)CCC=C(C)C)C/C=C(\C)CCC=C(C)C.

What is the InChIKey of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate?

The InChIKey is UUVBOJWDORGLKS-RYFZAXIQSA-N. The full InChI is InChI=1S/C42H66O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-33-42(43)44-41(36-40(7)32-28-30-38(4)5)35-34-39(6)31-27-29-37(2)3/h18-26,29-30,33-34,36,41H,8-17,27-28,31-32,35H2,1-7H3/b19-18+,21-20+,23-22+,25-24+,33-26+,39-34+,40-36+.

What are the key properties of [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate?

[(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate has a molecular weight of 602.99 g/mol, XLogP of 13.38, 25 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(6E,10E)-2,6,11,15-tetramethylhexadeca-2,6,10,14-tetraen-8-yl] (2E,4E,6E,8E,10E)-docosa-2,4,6,8,10-pentaenoate is sourced from PubChem (CID 87586510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).