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

C9H15O7P — CID 123658144

IUPAC2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15O7P/c10-7(11)2-1-6(9(14)15)5-17(16)4-3-8(12)13/h6,16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyCKINSXRCGLRHTM-UHFFFAOYSA-N
MW266.19 g/mol
LogP0.42
Rot. Bonds9

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

2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid (PubChem CID 123658144) has the molecular formula C9H15O7P and a molecular weight of 266.19 g/mol. Its IUPAC name is 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid
PubChem CID123658144
Molecular FormulaC9H15O7P
Molecular Weight266.19 g/mol
Exact Mass266.06
IUPAC Name2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid
SMILESO=C(O)CCC(CP(O)CCC(=O)O)C(=O)O
InChIInChI=1S/C9H15O7P/c10-7(11)2-1-6(9(14)15)5-17(16)4-3-8(12)13/h6,16H,1-5H2,(H,10,11)(H,12,13)(H,14,15)
InChIKeyCKINSXRCGLRHTM-UHFFFAOYSA-N
XLogP0.42
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.19
LogP ≤ 50.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[[hydroperoxy(hydroxy)phosphanyl]methyl]pentanedioic acid
CID 56603712
2-[[(2-carboxy-4-phenylbutyl)-hydroxyphosphanyl]methyl]pentanedioic acid
CID 139457437
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
4-(dihydroxyphosphanylmethyl)-5-methylhex-5-enoic acid
CID 166931605
(2S)-2-sulfanylpentanedioic acid
CID 87305291
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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid?
The IUPAC name of 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid (CID 123658144) is 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid.
What is the SMILES notation for 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid?
The canonical SMILES for 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid is O=C(O)CCC(CP(O)CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid?
The InChIKey is CKINSXRCGLRHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O7P/c10-7(11)2-1-6(9(14)15)5-17(16)4-3-8(12)13/h6,16H,1-5H2,(H,10,11)(H,12,13)(H,14,15).
What are the key properties of 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid?
2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid has a molecular weight of 266.19 g/mol, XLogP of 0.42, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-carboxyethyl(hydroxy)phosphanyl]methyl]pentanedioic acid is sourced from PubChem (CID 123658144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).