[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium

C35H38O2P+ — CID 88805250

About [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium

[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium (PubChem CID 88805250) has the molecular formula C35H38O2P+ and a molecular weight of 521.66 g/mol. Its IUPAC name is [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium.

Molecular Properties

• Compound Name: [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
• PubChem CID: 88805250
• Molecular Formula: C35H38O2P+
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.26
• IUPAC Name: [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
• SMILES: CCOC(=O)/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H38O2P/c1-5-37-35(36)31(4)20-16-19-29(2)17-15-18-30(3)27-28-38(32-21-9-6-10-22-32,33-23-11-7-12-24-33)34-25-13-8-14-26-34/h6-27H,5,28H2,1-4H3/q+1/b18-15+,19-16+,29-17+,30-27+,31-20-
• InChIKey: XBYFRJFIHMMZMB-FIODAXQGSA-N
• XLogP: 7.49
• TPSA: 26.30 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium?

The IUPAC name of [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium (CID 88805250) is [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium.

What is the SMILES notation for [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium?

The canonical SMILES for [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium is CCOC(=O)/C(C)=C\C=C\C(C)=C\C=C\C(C)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium?

The InChIKey is XBYFRJFIHMMZMB-FIODAXQGSA-N. The full InChI is InChI=1S/C35H38O2P/c1-5-37-35(36)31(4)20-16-19-29(2)17-15-18-30(3)27-28-38(32-21-9-6-10-22-32,33-23-11-7-12-24-33)34-25-13-8-14-26-34/h6-27H,5,28H2,1-4H3/q+1/b18-15+,19-16+,29-17+,30-27+,31-20-.

What are the key properties of [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium?

[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium has a molecular weight of 521.66 g/mol, XLogP of 7.49, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium is sourced from PubChem (CID 88805250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).