(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium

C29H32O2P+ — CID 57349793

IUPAC(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
SMILESCOC(=O)C(C)=CCCC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32O2P/c1-24(14-13-15-25(2)29(30)31-3)22-23-32(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-12,15-22H,13-14,23H2,1-3H3/q+1
InChIKeyFCEADKPNCCVDTC-UHFFFAOYSA-N
MW443.55 g/mol
LogP5.83
Rot. Bonds9

About (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium

(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium (PubChem CID 57349793) has the molecular formula C29H32O2P+ and a molecular weight of 443.55 g/mol. Its IUPAC name is (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium.

Molecular Properties

Compound Name(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
PubChem CID57349793
Molecular FormulaC29H32O2P+
Molecular Weight443.55 g/mol
Exact Mass443.21
IUPAC Name(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium
SMILESCOC(=O)C(C)=CCCC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H32O2P/c1-24(14-13-15-25(2)29(30)31-3)22-23-32(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-12,15-22H,13-14,23H2,1-3H3/q+1
InChIKeyFCEADKPNCCVDTC-UHFFFAOYSA-N
XLogP5.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.55
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

triphenyl(3,7,11-trimethyltrideca-2,6,10-trienyl)phosphanium chloride
CID 158884671
[(Z)-3-methyl-4-oxo-4-propan-2-yloxybut-2-enyl]-triphenylphosphanium chloride
CID 87981709
methyl 8-bromo-2,6-dimethylocta-2,6-dienoate
CID 76842372
methyl (2E,6E)-8-acetyloxy-2,6-dimethylocta-2,6-dienoate
CID 6536858
methyl (E)-2-methyl-7-phenylhept-2-enoate
CID 10911424
(5-cyclopropyl-3-methylpent-2-enyl)-triphenylphosphanium
CID 87714746
methyl (Z)-2-methyl-6-oxohept-2-enoate
CID 11480688
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320
[(E)-4-methoxy-4-oxobut-2-enyl]-triphenylphosphanium bromide
CID 6450201
(3-methoxy-3-oxopropyl)-triphenylphosphanium
CID 6332300
triphenyl-[(2E,4E,6Z)-3,7,11-trimethyldodeca-2,4,6,10-tetraenyl]phosphanium bromide
CID 10995183
triphenyl-[(2E,4E,6E,8E,10E)-3,7,11,15-tetramethylhexadeca-2,4,6,8,10,14-hexaenyl]phosphanium
CID 71533857

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium?
The IUPAC name of (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium (CID 57349793) is (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium.
What is the SMILES notation for (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium?
The canonical SMILES for (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium is COC(=O)C(C)=CCCC(C)=CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium?
The InChIKey is FCEADKPNCCVDTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32O2P/c1-24(14-13-15-25(2)29(30)31-3)22-23-32(26-16-7-4-8-17-26,27-18-9-5-10-19-27)28-20-11-6-12-21-28/h4-12,15-22H,13-14,23H2,1-3H3/q+1.
What are the key properties of (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium?
(8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium has a molecular weight of 443.55 g/mol, XLogP of 5.83, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-3,7-dimethyl-8-oxoocta-2,6-dienyl)-triphenylphosphanium is sourced from PubChem (CID 57349793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).