2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium

C19H24O2P+ — CID 5179038

IUPAC2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium
SMILESCC[P+](CCC(=O)O)(Cc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C19H23O2P/c1-3-22(13-12-19(20)21,18-10-5-4-6-11-18)15-17-9-7-8-16(2)14-17/h4-11,14H,3,12-13,15H2,1-2H3/p+1
InChIKeyOOJQNNQFYXHBRO-UHFFFAOYSA-O
MW315.37 g/mol
LogP4.33
Rot. Bonds7

About 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium

2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium (PubChem CID 5179038) has the molecular formula C19H24O2P+ and a molecular weight of 315.37 g/mol. Its IUPAC name is 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium.

Molecular Properties

Compound Name2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium
PubChem CID5179038
Molecular FormulaC19H24O2P+
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium
SMILESCC[P+](CCC(=O)O)(Cc1cccc(C)c1)c1ccccc1
InChIInChI=1S/C19H23O2P/c1-3-22(13-12-19(20)21,18-10-5-4-6-11-18)15-17-9-7-8-16(2)14-17/h4-11,14H,3,12-13,15H2,1-2H3/p+1
InChIKeyOOJQNNQFYXHBRO-UHFFFAOYSA-O
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methylphenyl)methyl]pentanedioic acid
CID 112511845
1-(3-methylphenyl)-3-phenylpropan-2-one
CID 14882321
3-methyl-1-(3-methylphenyl)pentan-2-one
CID 62388886
2-[(3-methylphenyl)methylsulfinyl]butanoic acid
CID 62766231
2-carboxyethyl-(4-methylphenyl)-diphenylphosphanium
CID 134958855
3-[4-(3-methylphenyl)butan-2-ylamino]propanoic acid
CID 61171891
[(E)-but-2-enyl]-[(3-methylphenyl)methyl]-diphenylphosphanium;hydrobromide
CID 126957255
1-butyl-2-[2-(3-methylphenyl)ethyl]benzene;2-ethylpentanoic acid;propane
CID 170716937
(2S)-3-(3-methylphenyl)-2-sulfanylpropanoic acid
CID 959252
4-hydroxy-5-[methyl-[(3-methylphenyl)methyl]amino]pentanoic acid
CID 115122741
(4R)-2-[(3-methylphenyl)methyl]-4-[2-(4-propylphenyl)ethyl]pentanedioic acid
CID 70070826
5-ethoxy-2-[(3-methylphenyl)methyl]pentanoic acid
CID 65180769

Frequently Asked Questions

What is the IUPAC name of 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium?
The IUPAC name of 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium (CID 5179038) is 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium.
What is the SMILES notation for 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium?
The canonical SMILES for 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium is CC[P+](CCC(=O)O)(Cc1cccc(C)c1)c1ccccc1.
What is the InChIKey of 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium?
The InChIKey is OOJQNNQFYXHBRO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H23O2P/c1-3-22(13-12-19(20)21,18-10-5-4-6-11-18)15-17-9-7-8-16(2)14-17/h4-11,14H,3,12-13,15H2,1-2H3/p+1.
What are the key properties of 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium?
2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium has a molecular weight of 315.37 g/mol, XLogP of 4.33, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxyethyl-ethyl-[(3-methylphenyl)methyl]-phenylphosphanium is sourced from PubChem (CID 5179038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).