2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid

C7H20O20P6 — CID 135325464

IUPAC2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid
SMILESCCCC(C(=O)O)(C(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H20O20P6/c1-2-3-5(4(8)9,28(10,11)12)6(29(13,14)15,30(16,17)18)7(31(19,20)21,32(22,23)24)33(25,26)27/h2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKeyKOYGLPBUZJWMPN-UHFFFAOYSA-N
MW610.06 g/mol
LogP-1.97
Rot. Bonds11

About 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid

2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid (PubChem CID 135325464) has the molecular formula C7H20O20P6 and a molecular weight of 610.06 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid
PubChem CID135325464
Molecular FormulaC7H20O20P6
Molecular Weight610.06 g/mol
Exact Mass609.90
IUPAC Name2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid
SMILESCCCC(C(=O)O)(C(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C7H20O20P6/c1-2-3-5(4(8)9,28(10,11)12)6(29(13,14)15,30(16,17)18)7(31(19,20)21,32(22,23)24)33(25,26)27/h2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27)
InChIKeyKOYGLPBUZJWMPN-UHFFFAOYSA-N
XLogP-1.97
TPSA382.48 Ų
H-Bond Donors13
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.06
LogP ≤ 5-1.97
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-tert-butyl-2-phosphonopentanoic acid
CID 151801076
4-phosphonoheptan-4-ylphosphonic acid
CID 87800528
2-[butoxy(hydroxy)phosphoryl]-3-butyl-3-methyl-2-propylheptanoic acid
CID 151644791
2-ethyl-2-phosphonohexanoic acid
CID 88688583
2-hydroxy-2-phosphonobutanoic acid
CID 22117039
2-ethyl-2-phosphonododecanoic acid
CID 88504451
phosphoric acid;propanamide
CID 175475634
5-propylnonan-5-ylphosphonic acid
CID 19438491
2,2-diphosphonobutane-1,1,1-tricarboxylic acid
CID 54125067
magnesium;2,2-dipropylpropanedioic acid;hydride
CID 174967790
[1-amino-2-(hydroxymethyl)-1-oxopentan-2-yl]phosphonic acid
CID 88816768
2-amino-2-(phosphonomethyl)dodecanoic acid
CID 151787801

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid?
The IUPAC name of 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid (CID 135325464) is 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid.
What is the SMILES notation for 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid?
The canonical SMILES for 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid is CCCC(C(=O)O)(C(C(P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)(P(=O)(O)O)P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid?
The InChIKey is KOYGLPBUZJWMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H20O20P6/c1-2-3-5(4(8)9,28(10,11)12)6(29(13,14)15,30(16,17)18)7(31(19,20)21,32(22,23)24)33(25,26)27/h2-3H2,1H3,(H,8,9)(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)(H2,19,20,21)(H2,22,23,24)(H2,25,26,27).
What are the key properties of 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid?
2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid has a molecular weight of 610.06 g/mol, XLogP of -1.97, 11 rotatable bonds, 13 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentaphosphonoethyl)-2-phosphonopentanoic acid is sourced from PubChem (CID 135325464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).