but-2-enoic acid;triphenylphosphanium

C22H22O2P+ — CID 161480622

IUPACbut-2-enoic acid;triphenylphosphanium
SMILESCC=CC(=O)O.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H6O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4(5)6/h1-15H;2-3H,1H3,(H,5,6)/p+1
InChIKeyWEHPGXJWWLCYHN-UHFFFAOYSA-O
MW349.39 g/mol
LogP3.82
Rot. Bonds4

About but-2-enoic acid;triphenylphosphanium

but-2-enoic acid;triphenylphosphanium (PubChem CID 161480622) has the molecular formula C22H22O2P+ and a molecular weight of 349.39 g/mol. Its IUPAC name is but-2-enoic acid;triphenylphosphanium.

Molecular Properties

Compound Namebut-2-enoic acid;triphenylphosphanium
PubChem CID161480622
Molecular FormulaC22H22O2P+
Molecular Weight349.39 g/mol
Exact Mass349.14
IUPAC Namebut-2-enoic acid;triphenylphosphanium
SMILESCC=CC(=O)O.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C18H15P.C4H6O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4(5)6/h1-15H;2-3H,1H3,(H,5,6)/p+1
InChIKeyWEHPGXJWWLCYHN-UHFFFAOYSA-O
XLogP3.82
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enoic acid;triphenylphosphanium?
The IUPAC name of but-2-enoic acid;triphenylphosphanium (CID 161480622) is but-2-enoic acid;triphenylphosphanium.
What is the SMILES notation for but-2-enoic acid;triphenylphosphanium?
The canonical SMILES for but-2-enoic acid;triphenylphosphanium is CC=CC(=O)O.c1ccc([PH+](c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of but-2-enoic acid;triphenylphosphanium?
The InChIKey is WEHPGXJWWLCYHN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H15P.C4H6O2/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-3-4(5)6/h1-15H;2-3H,1H3,(H,5,6)/p+1.
What are the key properties of but-2-enoic acid;triphenylphosphanium?
but-2-enoic acid;triphenylphosphanium has a molecular weight of 349.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enoic acid;triphenylphosphanium is sourced from PubChem (CID 161480622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).