2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid

C7H14O10P2 — CID 21245624

IUPAC2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)C(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H14O10P2/c1-6(5(10)11,3-4(8)9)7(2,18(12,13)14)19(15,16)17/h3H2,1-2H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyNUZPBDSCFJGAEJ-UHFFFAOYSA-N
MW320.13 g/mol
LogP-0.38
Rot. Bonds6

About 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid

2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid (PubChem CID 21245624) has the molecular formula C7H14O10P2 and a molecular weight of 320.13 g/mol. Its IUPAC name is 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
PubChem CID21245624
Molecular FormulaC7H14O10P2
Molecular Weight320.13 g/mol
Exact Mass320.01
IUPAC Name2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)C(C)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H14O10P2/c1-6(5(10)11,3-4(8)9)7(2,18(12,13)14)19(15,16)17/h3H2,1-2H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17)
InChIKeyNUZPBDSCFJGAEJ-UHFFFAOYSA-N
XLogP-0.38
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.13
LogP ≤ 5-0.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-Dimethoxyphosphoryloxycarbonyl-3-ethylpentanoic acid
CID 91161968
2-(1,1-Diphosphonoethyl)butanedioic acid
CID 12543047
2-Phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
2-Ethyl-3-phosphonobutanedioic acid
CID 17845970
2-(1-Phosphonoethyl)butanedioic acid
CID 19107767
3-Methyl-2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 20289665
2-(1,1-Diphosphonopropyl)butanedioic acid
CID 20289680
3-Ethyl-2-methyl-2-phosphonobutanedioic acid
CID 20289682
2-Ethyl-3-phosphonobutane-1,2,3-tricarboxylic acid
CID 20289695
2-(Diphosphonomethyl)-3-ethylbutanedioic acid
CID 20289701
2-Phosphono-2-(2-phosphonopropyl)butanedioic acid
CID 20289705
2-(2-Methyl-1-phosphonopropan-2-yl)-2-phosphonobutanedioic acid
CID 20295082

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid?
The IUPAC name of 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid (CID 21245624) is 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid.
What is the SMILES notation for 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid?
The canonical SMILES for 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid is CC(CC(=O)O)(C(=O)O)C(C)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid?
The InChIKey is NUZPBDSCFJGAEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O10P2/c1-6(5(10)11,3-4(8)9)7(2,18(12,13)14)19(15,16)17/h3H2,1-2H3,(H,8,9)(H,10,11)(H2,12,13,14)(H2,15,16,17).
What are the key properties of 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid?
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid has a molecular weight of 320.13 g/mol, XLogP of -0.38, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid is sourced from PubChem (CID 21245624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).