2-[hydroxy(methoxy)phosphoryl]butanedioic acid

C5H9O7P — CID 19418286

IUPAC2-[hydroxy(methoxy)phosphoryl]butanedioic acid
SMILESCOP(=O)(O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9O7P/c1-12-13(10,11)3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11)
InChIKeyINJFRROOFQOUGJ-UHFFFAOYSA-N
MW212.09 g/mol
LogP-0.25
Rot. Bonds5

About 2-[hydroxy(methoxy)phosphoryl]butanedioic acid

2-[hydroxy(methoxy)phosphoryl]butanedioic acid (PubChem CID 19418286) has the molecular formula C5H9O7P and a molecular weight of 212.09 g/mol. Its IUPAC name is 2-[hydroxy(methoxy)phosphoryl]butanedioic acid.

Molecular Properties

Compound Name2-[hydroxy(methoxy)phosphoryl]butanedioic acid
PubChem CID19418286
Molecular FormulaC5H9O7P
Molecular Weight212.09 g/mol
Exact Mass212.01
IUPAC Name2-[hydroxy(methoxy)phosphoryl]butanedioic acid
SMILESCOP(=O)(O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C5H9O7P/c1-12-13(10,11)3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11)
InChIKeyINJFRROOFQOUGJ-UHFFFAOYSA-N
XLogP-0.25
TPSA121.13 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.09
LogP ≤ 5-0.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[hydroxy(methoxy)phosphoryl]butanedioic acid?
The IUPAC name of 2-[hydroxy(methoxy)phosphoryl]butanedioic acid (CID 19418286) is 2-[hydroxy(methoxy)phosphoryl]butanedioic acid.
What is the SMILES notation for 2-[hydroxy(methoxy)phosphoryl]butanedioic acid?
The canonical SMILES for 2-[hydroxy(methoxy)phosphoryl]butanedioic acid is COP(=O)(O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[hydroxy(methoxy)phosphoryl]butanedioic acid?
The InChIKey is INJFRROOFQOUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9O7P/c1-12-13(10,11)3(5(8)9)2-4(6)7/h3H,2H2,1H3,(H,6,7)(H,8,9)(H,10,11).
What are the key properties of 2-[hydroxy(methoxy)phosphoryl]butanedioic acid?
2-[hydroxy(methoxy)phosphoryl]butanedioic acid has a molecular weight of 212.09 g/mol, XLogP of -0.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[hydroxy(methoxy)phosphoryl]butanedioic acid is sourced from PubChem (CID 19418286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).