1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate

C22H35O2P — CID 134972237

IUPAC1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate
SMILESCCCC[P+](CCCC)(CCCC)C(=C=C([O-])OC)c1ccccc1
InChIInChI=1S/C22H35O2P/c1-5-8-16-25(17-9-6-2,18-10-7-3)21(19-22(23)24-4)20-14-12-11-13-15-20/h11-15H,5-10,16-18H2,1-4H3
InChIKeyCBBLXECVRLBTLK-UHFFFAOYSA-N
MW362.49 g/mol
LogP5.89
Rot. Bonds12

About 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate

1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate (PubChem CID 134972237) has the molecular formula C22H35O2P and a molecular weight of 362.49 g/mol. Its IUPAC name is 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate.

Molecular Properties

Compound Name1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate
PubChem CID134972237
Molecular FormulaC22H35O2P
Molecular Weight362.49 g/mol
Exact Mass362.24
IUPAC Name1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate
SMILESCCCC[P+](CCCC)(CCCC)C(=C=C([O-])OC)c1ccccc1
InChIInChI=1S/C22H35O2P/c1-5-8-16-25(17-9-6-2,18-10-7-3)21(19-22(23)24-4)20-14-12-11-13-15-20/h11-15H,5-10,16-18H2,1-4H3
InChIKeyCBBLXECVRLBTLK-UHFFFAOYSA-N
XLogP5.89
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.49
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate?
The IUPAC name of 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate (CID 134972237) is 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate.
What is the SMILES notation for 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate?
The canonical SMILES for 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate is CCCC[P+](CCCC)(CCCC)C(=C=C([O-])OC)c1ccccc1.
What is the InChIKey of 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate?
The InChIKey is CBBLXECVRLBTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35O2P/c1-5-8-16-25(17-9-6-2,18-10-7-3)21(19-22(23)24-4)20-14-12-11-13-15-20/h11-15H,5-10,16-18H2,1-4H3.
What are the key properties of 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate?
1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate has a molecular weight of 362.49 g/mol, XLogP of 5.89, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methoxy-3-phenyl-3-tributylphosphaniumylpropa-1,2-dien-1-olate is sourced from PubChem (CID 134972237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).