2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium

C6H10O6P+ — CID 19357259

IUPAC2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium
SMILESCC(CCC(=O)O)(C(=O)O)[P+](=O)O
InChIInChI=1S/C6H9O6P/c1-6(5(9)10,13(11)12)3-2-4(7)8/h2-3H2,1H3,(H2-,7,8,9,10,11,12)/p+1
InChIKeyYIMDNTQMEJWGPZ-UHFFFAOYSA-O
MW209.11 g/mol
LogP0.43
Rot. Bonds5

About 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium

2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium (PubChem CID 19357259) has the molecular formula C6H10O6P+ and a molecular weight of 209.11 g/mol. Its IUPAC name is 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium.

Molecular Properties

Compound Name2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium
PubChem CID19357259
Molecular FormulaC6H10O6P+
Molecular Weight209.11 g/mol
Exact Mass209.02
IUPAC Name2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium
SMILESCC(CCC(=O)O)(C(=O)O)[P+](=O)O
InChIInChI=1S/C6H9O6P/c1-6(5(9)10,13(11)12)3-2-4(7)8/h2-3H2,1H3,(H2-,7,8,9,10,11,12)/p+1
InChIKeyYIMDNTQMEJWGPZ-UHFFFAOYSA-O
XLogP0.43
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.11
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
4-amino-4-methylpentanoic acid
CID 158438218
4,4-dimethylhexanoic acid
CID 12563914
4-methyl-4-phosphorosohexanoic acid
CID 174865443
4,5-dihydroxy-4-methylpentanoic acid
CID 55303456
5,5,5-trifluoro-4,4-dimethylpentanoic acid
CID 129074963
2-acetyl-2-hydroxypentanedioic acid
CID 88870171
4-methyl-4-propylheptanoic acid
CID 155199633
2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
CID 87518727
4-bromo-4-methyl-6-oxohexanoic acid
CID 175480770
4,4-dihydroxyheptanedioic acid
CID 87892288

Frequently Asked Questions

What is the IUPAC name of 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium?
The IUPAC name of 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium (CID 19357259) is 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium.
What is the SMILES notation for 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium?
The canonical SMILES for 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium is CC(CCC(=O)O)(C(=O)O)[P+](=O)O.
What is the InChIKey of 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium?
The InChIKey is YIMDNTQMEJWGPZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C6H9O6P/c1-6(5(9)10,13(11)12)3-2-4(7)8/h2-3H2,1H3,(H2-,7,8,9,10,11,12)/p+1.
What are the key properties of 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium?
2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium has a molecular weight of 209.11 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dicarboxybutan-2-yl-hydroxy-oxophosphanium is sourced from PubChem (CID 19357259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).