2-methyl-3-phosphonopentanedioic acid

C6H11O7P — CID 19107762

IUPAC2-methyl-3-phosphonopentanedioic acid
SMILESCC(C(=O)O)C(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-3(6(9)10)4(2-5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyJTKBUAPIHOYPLN-UHFFFAOYSA-N
MW226.12 g/mol
LogP-0.27
Rot. Bonds5

About 2-methyl-3-phosphonopentanedioic acid

2-methyl-3-phosphonopentanedioic acid (PubChem CID 19107762) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-methyl-3-phosphonopentanedioic acid.

Molecular Properties

Compound Name2-methyl-3-phosphonopentanedioic acid
PubChem CID19107762
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name2-methyl-3-phosphonopentanedioic acid
SMILESCC(C(=O)O)C(CC(=O)O)P(=O)(O)O
InChIInChI=1S/C6H11O7P/c1-3(6(9)10)4(2-5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyJTKBUAPIHOYPLN-UHFFFAOYSA-N
XLogP-0.27
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-0.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
2-(diphosphonoamino)-3-methylbutanedioic acid
CID 20556517
3-methoxy-3-phosphonopropanoic acid
CID 88757253
2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
CID 18519476
2-[diphosphonomethyl(methyl)amino]butanedioic acid
CID 74933579
3-methylbutanoic acid
CID 20849036
butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 159640307
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
3-(carboxymethyl)-2-methylhexanedioic acid
CID 89099861
3-hydroxy-4-phosphonobutanoic acid
CID 14010317
3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
CID 90023765

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phosphonopentanedioic acid?
The IUPAC name of 2-methyl-3-phosphonopentanedioic acid (CID 19107762) is 2-methyl-3-phosphonopentanedioic acid.
What is the SMILES notation for 2-methyl-3-phosphonopentanedioic acid?
The canonical SMILES for 2-methyl-3-phosphonopentanedioic acid is CC(C(=O)O)C(CC(=O)O)P(=O)(O)O.
What is the InChIKey of 2-methyl-3-phosphonopentanedioic acid?
The InChIKey is JTKBUAPIHOYPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c1-3(6(9)10)4(2-5(7)8)14(11,12)13/h3-4H,2H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 2-methyl-3-phosphonopentanedioic acid?
2-methyl-3-phosphonopentanedioic acid has a molecular weight of 226.12 g/mol, XLogP of -0.27, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phosphonopentanedioic acid is sourced from PubChem (CID 19107762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).