[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium

C30H32O2P+ — CID 22129223

IUPAC[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
SMILESCCOC(=O)/C(C)=C\C=C\C(C)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32O2P/c1-4-32-30(31)26(3)16-14-15-25(2)23-24-33(27-17-8-5-9-18-27,28-19-10-6-11-20-28)29-21-12-7-13-22-29/h5-23H,4,24H2,1-3H3/q+1/b15-14+,25-23+,26-16-
InChIKeyFFULNEKZLQVXCE-IEXXCBGLSA-N
MW455.56 g/mol
LogP5.99
Rot. Bonds9

About [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium

[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium (PubChem CID 22129223) has the molecular formula C30H32O2P+ and a molecular weight of 455.56 g/mol. Its IUPAC name is [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium.

Molecular Properties

Compound Name[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
PubChem CID22129223
Molecular FormulaC30H32O2P+
Molecular Weight455.56 g/mol
Exact Mass455.21
IUPAC Name[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
SMILESCCOC(=O)/C(C)=C\C=C\C(C)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H32O2P/c1-4-32-30(31)26(3)16-14-15-25(2)23-24-33(27-17-8-5-9-18-27,28-19-10-6-11-20-28)29-21-12-7-13-22-29/h5-23H,4,24H2,1-3H3/q+1/b15-14+,25-23+,26-16-
InChIKeyFFULNEKZLQVXCE-IEXXCBGLSA-N
XLogP5.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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'}

Analyze [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride
CID 6366357
[(2E,4E,6E,8E,10Z)-12-ethoxy-3,7,11-trimethyl-12-oxododeca-2,4,6,8,10-pentaenyl]-triphenylphosphanium
CID 88805250
[(4E)-3,7-dimethylocta-2,4,6-trienyl]-triphenylphosphanium
CID 135021083
disodium;bis(carbon dioxide);(2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedial;[(E)-4-ethoxy-3-methyl-4-oxobut-2-enyl]-triphenylphosphanium;ethyl (2E,4E,6E,8E,10E,12E,14E)-2,6,11,15-tetramethylheptadeca-2,4,6,8,10,12,14-heptaenoate;(2E,4E,6E,8E,10E,12E)-2,6,11-trimethylhexadeca-2,4,6,8,10,12,14-heptaenoate;hydrobromide
CID 158993846
diethyl (2E,4E,6E,8E,10E,12E,14Z)-2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 59805033
diethyl 2,6,11,15-tetramethylhexadeca-2,4,6,8,10,12,14-heptaenedioate
CID 73069762
triphenyl-[(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]phosphanium bromide
CID 10995183
ethyl (2E,4Z)-2-methyl-5-triphenylstannylpenta-2,4-dienoate
CID 177386904
triphenyl-[(2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenyl]phosphanium
CID 71533857
[3,7-dimethyl-9-(2,3,4-trimethylphenyl)nona-2,4,6,8-tetraenyl]-triphenylphosphanium
CID 88803855
diethyl (2E,4E,6E)-2,7-dimethylocta-2,4,6-trienedioate
CID 14755504
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium?
The IUPAC name of [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium (CID 22129223) is [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium.
What is the SMILES notation for [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium?
The canonical SMILES for [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium is CCOC(=O)/C(C)=C\C=C\C(C)=C\C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium?
The InChIKey is FFULNEKZLQVXCE-IEXXCBGLSA-N. The full InChI is InChI=1S/C30H32O2P/c1-4-32-30(31)26(3)16-14-15-25(2)23-24-33(27-17-8-5-9-18-27,28-19-10-6-11-20-28)29-21-12-7-13-22-29/h5-23H,4,24H2,1-3H3/q+1/b15-14+,25-23+,26-16-.
What are the key properties of [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium?
[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium has a molecular weight of 455.56 g/mol, XLogP of 5.99, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium is sourced from PubChem (CID 22129223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).