2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid

C8H11O10P — CID 18519476

IUPAC2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)P(=O)(O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11O10P/c9-5(10)1-3(7(13)14)19(17,18)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLNHZPPSPJRNZJO-UHFFFAOYSA-N
MW298.14 g/mol
LogP-0.89
Rot. Bonds8

About 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid

2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid (PubChem CID 18519476) has the molecular formula C8H11O10P and a molecular weight of 298.14 g/mol. Its IUPAC name is 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid.

Molecular Properties

Compound Name2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
PubChem CID18519476
Molecular FormulaC8H11O10P
Molecular Weight298.14 g/mol
Exact Mass298.01
IUPAC Name2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid
SMILESO=C(O)CC(C(=O)O)P(=O)(O)C(CC(=O)O)C(=O)O
InChIInChI=1S/C8H11O10P/c9-5(10)1-3(7(13)14)19(17,18)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18)
InChIKeyLNHZPPSPJRNZJO-UHFFFAOYSA-N
XLogP-0.89
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 5-0.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 58471402
CID 58471402
2-[hydroxy(methoxy)phosphoryl]butanedioic acid
CID 19418286
sodium;hydride;4-phosphonobutane-1,2,4-tricarboxylic acid
CID 175304454
(2S)-2-[hydroxy-[(1S,2S)-2-hydroxycyclohexyl]phosphoryl]butanedioic acid
CID 28694015
3,3-bis(dimethylphosphoryl)propanoic acid
CID 155820609
potassium;sodium;hydride;2-hydroxybutanedioic acid;phosphoric acid
CID 174791602
(3-carboxy-3-phosphonopropanoyl)-trihydroxyphosphanium
CID 57318590
2-methyl-3-phosphonopentanedioic acid
CID 19107762
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
3-[(2-carboxy-1-phosphonoethyl)amino]-3-phosphonopropanoic acid
CID 90023765
3-hydroxy-4-phosphonobutanoic acid
CID 14010317
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068

Frequently Asked Questions

What is the IUPAC name of 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid?
The IUPAC name of 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid (CID 18519476) is 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid.
What is the SMILES notation for 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid?
The canonical SMILES for 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid is O=C(O)CC(C(=O)O)P(=O)(O)C(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid?
The InChIKey is LNHZPPSPJRNZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11O10P/c9-5(10)1-3(7(13)14)19(17,18)4(8(15)16)2-6(11)12/h3-4H,1-2H2,(H,9,10)(H,11,12)(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid?
2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid has a molecular weight of 298.14 g/mol, XLogP of -0.89, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,2-dicarboxyethyl(hydroxy)phosphoryl]butanedioic acid is sourced from PubChem (CID 18519476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).