2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid

C12H19O10P — CID 4408

IUPAC2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeySGRJLTOOQLQDRH-UHFFFAOYSA-N
MW354.25 g/mol
LogP0.39
Rot. Bonds12

About 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid

2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid (PubChem CID 4408) has the molecular formula C12H19O10P and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
PubChem CID4408
Molecular FormulaC12H19O10P
Molecular Weight354.25 g/mol
Exact Mass354.07
IUPAC Name2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22)
InChIKeySGRJLTOOQLQDRH-UHFFFAOYSA-N
XLogP0.39
TPSA186.50 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 50.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The IUPAC name of 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid (CID 4408) is 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid is O=C(O)CCC(CP(=O)(O)CC(CCC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
The InChIKey is SGRJLTOOQLQDRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19O10P/c13-9(14)3-1-7(11(17)18)5-23(21,22)6-8(12(19)20)2-4-10(15)16/h7-8H,1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20)(H,21,22).
What are the key properties of 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid?
2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid has a molecular weight of 354.25 g/mol, XLogP of 0.39, 12 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2,4-dicarboxybutyl(hydroxy)phosphoryl]methyl]pentanedioic acid is sourced from PubChem (CID 4408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).