3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide

C25H26BrO2P — CID 175823134

IUPAC3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
SMILESC=C(C)C(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H26O2P.BrH/c1-21(2)25(26)27-19-12-20-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;/h3-11,13-18H,1,12,19-20H2,2H3;1H/q+1;/p-1
InChIKeyHYWXDPSFPGHRPI-UHFFFAOYSA-M
MW469.36 g/mol
LogP1.49
Rot. Bonds8

About 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide

3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide (PubChem CID 175823134) has the molecular formula C25H26BrO2P and a molecular weight of 469.36 g/mol. Its IUPAC name is 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
PubChem CID175823134
Molecular FormulaC25H26BrO2P
Molecular Weight469.36 g/mol
Exact Mass468.09
IUPAC Name3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide
SMILESC=C(C)C(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIInChI=1S/C25H26O2P.BrH/c1-21(2)25(26)27-19-12-20-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;/h3-11,13-18H,1,12,19-20H2,2H3;1H/q+1;/p-1
InChIKeyHYWXDPSFPGHRPI-UHFFFAOYSA-M
XLogP1.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.36
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
CID 175978198
CID 175978198
3-benzoyloxypropyl(triphenyl)phosphanium;hydrobromide
CID 126958911
3-phenylsulfanylpropyl 2-methylprop-2-enoate
CID 140680016
2-(2-methylprop-2-enoyloxy)ethyl 2-methylprop-2-enoate;toluene
CID 163489883
4-[4-(4-phenoxybutoxy)butoxy]butyl 2-methylprop-2-enoate
CID 139664490
3-benzhydrylsilylpropyl 2-methylprop-2-enoate
CID 152767258
(4,4-dihydroxy-3-methyl-4-phenylbutyl) 2-methylprop-2-enoate
CID 150252991
benzene;pentyl 2-methylprop-2-enoate
CID 174465726
4-trityloxybutyl 2-methylprop-2-enoate
CID 141487802
[4-(2-methylprop-2-enoyloxy)-6-phenylhex-5-enyl] 2-methylprop-2-enoate
CID 70229754
3-[N-[2-(2-methylprop-2-enoyloxy)ethyl]anilino]propyl 2-methylprop-2-enoate
CID 144769323

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide?
The IUPAC name of 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide (CID 175823134) is 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide.
What is the SMILES notation for 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide?
The canonical SMILES for 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide is C=C(C)C(=O)OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].
What is the InChIKey of 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide?
The InChIKey is HYWXDPSFPGHRPI-UHFFFAOYSA-M. The full InChI is InChI=1S/C25H26O2P.BrH/c1-21(2)25(26)27-19-12-20-28(22-13-6-3-7-14-22,23-15-8-4-9-16-23)24-17-10-5-11-18-24;/h3-11,13-18H,1,12,19-20H2,2H3;1H/q+1;/p-1.
What are the key properties of 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide?
3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide has a molecular weight of 469.36 g/mol, XLogP of 1.49, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylprop-2-enoyloxy)propyl-triphenylphosphanium bromide is sourced from PubChem (CID 175823134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).