2,2-diphosphonobutane-1,1,1-tricarboxylic acid

C7H12O12P2 — CID 54125067

IUPAC2,2-diphosphonobutane-1,1,1-tricarboxylic acid
SMILESCCC(C(C(=O)O)(C(=O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H12O12P2/c1-2-6(20(14,15)16,21(17,18)19)7(3(8)9,4(10)11)5(12)13/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyNQJFPUCTQIHRGC-UHFFFAOYSA-N
MW350.11 g/mol
LogP-1.31
Rot. Bonds7

About 2,2-diphosphonobutane-1,1,1-tricarboxylic acid

2,2-diphosphonobutane-1,1,1-tricarboxylic acid (PubChem CID 54125067) has the molecular formula C7H12O12P2 and a molecular weight of 350.11 g/mol. Its IUPAC name is 2,2-diphosphonobutane-1,1,1-tricarboxylic acid.

Molecular Properties

Compound Name2,2-diphosphonobutane-1,1,1-tricarboxylic acid
PubChem CID54125067
Molecular FormulaC7H12O12P2
Molecular Weight350.11 g/mol
Exact Mass349.98
IUPAC Name2,2-diphosphonobutane-1,1,1-tricarboxylic acid
SMILESCCC(C(C(=O)O)(C(=O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H12O12P2/c1-2-6(20(14,15)16,21(17,18)19)7(3(8)9,4(10)11)5(12)13/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19)
InChIKeyNQJFPUCTQIHRGC-UHFFFAOYSA-N
XLogP-1.31
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.11
LogP ≤ 5-1.31
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-2-phosphonobutanoic acid
CID 22117039
4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
3-dimethylphosphorylpentan-3-ylphosphonic acid
CID 151570472
2-ethyl-2-phosphonohexanoic acid
CID 88688583
2-diethylphosphoryl-2-fluorobutanoic acid
CID 87462375
2-ethyl-2-phosphonododecanoic acid
CID 88504451
2,3,3-triethylpentane-1,1,1,2-tetracarboxylic acid
CID 151980254
3-carbonochloridoylpentan-3-ylphosphonic acid
CID 22349208
2,2,3,3-tetraethylbutanedioic acid
CID 23424098
2,2-diethyl-3,3-dimethyl-4-phosphonobutanoic acid
CID 173238819
2-tert-butyl-2-phosphonopentanoic acid
CID 151801076

Frequently Asked Questions

What is the IUPAC name of 2,2-diphosphonobutane-1,1,1-tricarboxylic acid?
The IUPAC name of 2,2-diphosphonobutane-1,1,1-tricarboxylic acid (CID 54125067) is 2,2-diphosphonobutane-1,1,1-tricarboxylic acid.
What is the SMILES notation for 2,2-diphosphonobutane-1,1,1-tricarboxylic acid?
The canonical SMILES for 2,2-diphosphonobutane-1,1,1-tricarboxylic acid is CCC(C(C(=O)O)(C(=O)O)C(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2,2-diphosphonobutane-1,1,1-tricarboxylic acid?
The InChIKey is NQJFPUCTQIHRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O12P2/c1-2-6(20(14,15)16,21(17,18)19)7(3(8)9,4(10)11)5(12)13/h2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16)(H2,17,18,19).
What are the key properties of 2,2-diphosphonobutane-1,1,1-tricarboxylic acid?
2,2-diphosphonobutane-1,1,1-tricarboxylic acid has a molecular weight of 350.11 g/mol, XLogP of -1.31, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diphosphonobutane-1,1,1-tricarboxylic acid is sourced from PubChem (CID 54125067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).