2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid

C6H11O7P — CID 56603712

IUPAC2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)OO)C(=O)O
InChIInChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(12)13-11/h4,11-12H,1-3H2,(H,7,8)(H,9,10)
InChIKeyHKANXFJUBKMWSW-UHFFFAOYSA-N
MW226.12 g/mol
LogP0.35
Rot. Bonds7

About 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid

2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid (PubChem CID 56603712) has the molecular formula C6H11O7P and a molecular weight of 226.12 g/mol. Its IUPAC name is 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid
PubChem CID56603712
Molecular FormulaC6H11O7P
Molecular Weight226.12 g/mol
Exact Mass226.02
IUPAC Name2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)OO)C(=O)O
InChIInChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(12)13-11/h4,11-12H,1-3H2,(H,7,8)(H,9,10)
InChIKeyHKANXFJUBKMWSW-UHFFFAOYSA-N
XLogP0.35
TPSA124.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid
CID 123658144
octane-1,3,6,8-tetracarboxylic acid
CID 89155877
2-[[cyclohexyl(hydroxy)phosphanyl]methyl]pentanedioic acid
CID 141452801
butanedioic acid;2-(hydroxymethyl)pentanedioic acid
CID 87135805
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
CID 139457437
4-(dihydroxyphosphanylmethyl)-5-methylhex-5-enoic acid
CID 166931605
2-[3-(4,6-dicarboxyhexyldisulfanyl)propyl]pentanedioic acid
CID 11069608
(3R,5R,7R)-octane-1,3,5,7-tetracarboxylic acid
CID 91799587
hex-5-ene-1,3,5-tricarboxylic acid
CID 19981164
2-(3-hydroxypentyl)pentanedioic acid
CID 134211777
2-(acetylsulfanylmethyl)pentanedioic acid
CID 57201524
5-methylhexane-1,3,5-tricarboxylic acid
CID 167346371

Frequently Asked Questions

What is the IUPAC name of 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid?
The IUPAC name of 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid (CID 56603712) is 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid is O=C(O)CCC(CP(O)OO)C(=O)O.
What is the InChIKey of 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid?
The InChIKey is HKANXFJUBKMWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11O7P/c7-5(8)2-1-4(6(9)10)3-14(12)13-11/h4,11-12H,1-3H2,(H,7,8)(H,9,10).
What are the key properties of 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid?
2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid has a molecular weight of 226.12 g/mol, XLogP of 0.35, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid is sourced from PubChem (CID 56603712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).