2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid

C8H13O7P — CID 21478294

IUPAC2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
SMILESC=C(C)CC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H13O7P/c1-4(2)3-5(7(9)10)6(8(11)12)16(13,14)15/h5-6H,1,3H2,2H3,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyNIALULQKHLGLBY-UHFFFAOYSA-N
MW252.16 g/mol
LogP0.28
Rot. Bonds6

About 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid

2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid (PubChem CID 21478294) has the molecular formula C8H13O7P and a molecular weight of 252.16 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
PubChem CID21478294
Molecular FormulaC8H13O7P
Molecular Weight252.16 g/mol
Exact Mass252.04
IUPAC Name2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid
SMILESC=C(C)CC(C(=O)O)C(C(=O)O)P(=O)(O)O
InChIInChI=1S/C8H13O7P/c1-4(2)3-5(7(9)10)6(8(11)12)16(13,14)15/h5-6H,1,3H2,2H3,(H,9,10)(H,11,12)(H2,13,14,15)
InChIKeyNIALULQKHLGLBY-UHFFFAOYSA-N
XLogP0.28
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.16
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid?
The IUPAC name of 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid (CID 21478294) is 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid?
The canonical SMILES for 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid is C=C(C)CC(C(=O)O)C(C(=O)O)P(=O)(O)O.
What is the InChIKey of 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid?
The InChIKey is NIALULQKHLGLBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O7P/c1-4(2)3-5(7(9)10)6(8(11)12)16(13,14)15/h5-6H,1,3H2,2H3,(H,9,10)(H,11,12)(H2,13,14,15).
What are the key properties of 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid?
2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid has a molecular weight of 252.16 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-3-phosphonobutanedioic acid is sourced from PubChem (CID 21478294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).