2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid

C8H13O9P — CID 175949518

IUPAC2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid
SMILESCCOCOP(=O)(O)CC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C8H13O9P/c1-2-16-4-17-18(14,15)3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMUQJTEPTCKKXGU-UHFFFAOYSA-N
MW284.16 g/mol
LogP-0.46
Rot. Bonds9

About 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid

2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid (PubChem CID 175949518) has the molecular formula C8H13O9P and a molecular weight of 284.16 g/mol. Its IUPAC name is 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid.

Molecular Properties

Compound Name2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid
PubChem CID175949518
Molecular FormulaC8H13O9P
Molecular Weight284.16 g/mol
Exact Mass284.03
IUPAC Name2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid
SMILESCCOCOP(=O)(O)CC(C(=O)O)C(=O)C(=O)O
InChIInChI=1S/C8H13O9P/c1-2-16-4-17-18(14,15)3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15)
InChIKeyMUQJTEPTCKKXGU-UHFFFAOYSA-N
XLogP-0.46
TPSA147.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.16
LogP ≤ 5-0.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid?
The IUPAC name of 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid (CID 175949518) is 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid.
What is the SMILES notation for 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid?
The canonical SMILES for 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid is CCOCOP(=O)(O)CC(C(=O)O)C(=O)C(=O)O.
What is the InChIKey of 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid?
The InChIKey is MUQJTEPTCKKXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13O9P/c1-2-16-4-17-18(14,15)3-5(7(10)11)6(9)8(12)13/h5H,2-4H2,1H3,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid?
2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid has a molecular weight of 284.16 g/mol, XLogP of -0.46, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[ethoxymethoxy(hydroxy)phosphoryl]methyl]-3-oxobutanedioic acid is sourced from PubChem (CID 175949518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).