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

C30H32ClO2P — CID 6366357

IUPAC[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C30H32O2P.ClH/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;1H/q+1;/p-1/b15-14+,25-23+,26-16+;
InChIKeyGIUZTRKQAAYLIO-AGMPIRNJSA-M
MW491.01 g/mol
LogP3.00
Rot. Bonds9

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

[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride (PubChem CID 6366357) has the molecular formula C30H32ClO2P and a molecular weight of 491.01 g/mol. Its IUPAC name is [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride.

Molecular Properties

Compound Name[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride
PubChem CID6366357
Molecular FormulaC30H32ClO2P
Molecular Weight491.01 g/mol
Exact Mass490.18
IUPAC Name[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride
SMILESCCOC(=O)/C(C)=C/C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-]
InChIInChI=1S/C30H32O2P.ClH/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;1H/q+1;/p-1/b15-14+,25-23+,26-16+;
InChIKeyGIUZTRKQAAYLIO-AGMPIRNJSA-M
XLogP3.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 53.00
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'}

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Related Compounds

[(2E,4E,6Z)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium
CID 22129223
[(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
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709
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

Frequently Asked Questions

What is the IUPAC name of [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride?
The IUPAC name of [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride (CID 6366357) is [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride.
What is the SMILES notation for [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride?
The canonical SMILES for [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride is CCOC(=O)/C(C)=C/C=C/C(C)=C/C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Cl-].
What is the InChIKey of [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride?
The InChIKey is GIUZTRKQAAYLIO-AGMPIRNJSA-M. The full InChI is InChI=1S/C30H32O2P.ClH/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;1H/q+1;/p-1/b15-14+,25-23+,26-16+;.
What are the key properties of [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride?
[(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride has a molecular weight of 491.01 g/mol, XLogP of 3.00, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E,6E)-8-ethoxy-3,7-dimethyl-8-oxoocta-2,4,6-trienyl]-triphenylphosphanium chloride is sourced from PubChem (CID 6366357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).