2-(diphosphonomethyl)-2-methylbutanedioic acid

C6H12O10P2 — CID 21245619

IUPAC2-(diphosphonomethyl)-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12O10P2/c1-6(4(9)10,2-3(7)8)5(17(11,12)13)18(14,15)16/h5H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyVRVIZPQGOLYUMG-UHFFFAOYSA-N
MW306.10 g/mol
LogP-0.77
Rot. Bonds6

About 2-(diphosphonomethyl)-2-methylbutanedioic acid

2-(diphosphonomethyl)-2-methylbutanedioic acid (PubChem CID 21245619) has the molecular formula C6H12O10P2 and a molecular weight of 306.10 g/mol. Its IUPAC name is 2-(diphosphonomethyl)-2-methylbutanedioic acid.

Molecular Properties

Compound Name2-(diphosphonomethyl)-2-methylbutanedioic acid
PubChem CID21245619
Molecular FormulaC6H12O10P2
Molecular Weight306.10 g/mol
Exact Mass305.99
IUPAC Name2-(diphosphonomethyl)-2-methylbutanedioic acid
SMILESCC(CC(=O)O)(C(=O)O)C(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C6H12O10P2/c1-6(4(9)10,2-3(7)8)5(17(11,12)13)18(14,15)16/h5H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16)
InChIKeyVRVIZPQGOLYUMG-UHFFFAOYSA-N
XLogP-0.77
TPSA189.66 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.10
LogP ≤ 5-0.77
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

2-(1-hydroxypropyl)-2-methylbutanedioic acid
CID 174477504
2-but-3-yn-2-yl-2-methylbutanedioic acid
CID 88550616
2-(1,1-diphosphonoethyl)-2-methylbutanedioic acid
CID 21245624
trisodium;2-(carboxymethyl)-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 66557974
(1-carboxy-2-methylpropan-2-yl)azanium
CID 59614741
2,2-dimethylbutanedioic acid;hydrochloride
CID 87625816
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
CID 161280820
CID 161280820
bis(3,3-dimethylbutanoic acid);hydrochloride
CID 172719072

Frequently Asked Questions

What is the IUPAC name of 2-(diphosphonomethyl)-2-methylbutanedioic acid?
The IUPAC name of 2-(diphosphonomethyl)-2-methylbutanedioic acid (CID 21245619) is 2-(diphosphonomethyl)-2-methylbutanedioic acid.
What is the SMILES notation for 2-(diphosphonomethyl)-2-methylbutanedioic acid?
The canonical SMILES for 2-(diphosphonomethyl)-2-methylbutanedioic acid is CC(CC(=O)O)(C(=O)O)C(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(diphosphonomethyl)-2-methylbutanedioic acid?
The InChIKey is VRVIZPQGOLYUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O10P2/c1-6(4(9)10,2-3(7)8)5(17(11,12)13)18(14,15)16/h5H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)(H2,14,15,16).
What are the key properties of 2-(diphosphonomethyl)-2-methylbutanedioic acid?
2-(diphosphonomethyl)-2-methylbutanedioic acid has a molecular weight of 306.10 g/mol, XLogP of -0.77, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diphosphonomethyl)-2-methylbutanedioic acid is sourced from PubChem (CID 21245619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).