2-phosphanylbutane-1,2,4-tricarboxylic acid

C7H11O6P — CID 15793163

IUPAC2-phosphanylbutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(P)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H11O6P/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h1-3,14H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyYLTUHDKNZIVIJL-UHFFFAOYSA-N
MW222.13 g/mol
LogP0.02
Rot. Bonds6

About 2-phosphanylbutane-1,2,4-tricarboxylic acid

2-phosphanylbutane-1,2,4-tricarboxylic acid (PubChem CID 15793163) has the molecular formula C7H11O6P and a molecular weight of 222.13 g/mol. Its IUPAC name is 2-phosphanylbutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name2-phosphanylbutane-1,2,4-tricarboxylic acid
PubChem CID15793163
Molecular FormulaC7H11O6P
Molecular Weight222.13 g/mol
Exact Mass222.03
IUPAC Name2-phosphanylbutane-1,2,4-tricarboxylic acid
SMILESO=C(O)CCC(P)(CC(=O)O)C(=O)O
InChIInChI=1S/C7H11O6P/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h1-3,14H2,(H,8,9)(H,10,11)(H,12,13)
InChIKeyYLTUHDKNZIVIJL-UHFFFAOYSA-N
XLogP0.02
TPSA111.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.13
LogP ≤ 50.02
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

4,4-bis(phosphanyl)heptanedioic acid
CID 174834569
2-hydroxypropane-1,2,3-tricarboxylic acid;molybdenum
CID 56836802
4,4-dihydroxyheptanedioic acid
CID 87892288
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
dicalcium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 175537707
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]acetic acid;3,3-bis(carboxymethyl)hexanedioic acid
CID 87184598
2,2-bis(2,2,2-trifluoroethyl)pentanedioic acid
CID 87891825
3-hydroxy-1-oxopentane-1,3,5-tricarboxylic acid
CID 59691306
sodium;butanedioic acid;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 173061207
2-hydroxypropane-1,2,3-tricarboxylic acid;tungsten
CID 89401463
4,4-diaminoheptanedioic acid
CID 158684867

Frequently Asked Questions

What is the IUPAC name of 2-phosphanylbutane-1,2,4-tricarboxylic acid?
The IUPAC name of 2-phosphanylbutane-1,2,4-tricarboxylic acid (CID 15793163) is 2-phosphanylbutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 2-phosphanylbutane-1,2,4-tricarboxylic acid?
The canonical SMILES for 2-phosphanylbutane-1,2,4-tricarboxylic acid is O=C(O)CCC(P)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-phosphanylbutane-1,2,4-tricarboxylic acid?
The InChIKey is YLTUHDKNZIVIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O6P/c8-4(9)1-2-7(14,6(12)13)3-5(10)11/h1-3,14H2,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of 2-phosphanylbutane-1,2,4-tricarboxylic acid?
2-phosphanylbutane-1,2,4-tricarboxylic acid has a molecular weight of 222.13 g/mol, XLogP of 0.02, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phosphanylbutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 15793163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).