3-hydroxy-3-phosphonooxycarbonylpentanedioic acid

C6H9O10P — CID 174874733

IUPAC3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)OP(=O)(O)O
InChIInChI=1S/C6H9O10P/c7-3(8)1-6(12,2-4(9)10)5(11)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,9,10)(H2,13,14,15)
InChIKeyWWJQHIPBTDMFHS-UHFFFAOYSA-N
MW272.10 g/mol
LogP-1.70
Rot. Bonds6

About 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid

3-hydroxy-3-phosphonooxycarbonylpentanedioic acid (PubChem CID 174874733) has the molecular formula C6H9O10P and a molecular weight of 272.10 g/mol. Its IUPAC name is 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid.

Molecular Properties

Compound Name3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
PubChem CID174874733
Molecular FormulaC6H9O10P
Molecular Weight272.10 g/mol
Exact Mass271.99
IUPAC Name3-hydroxy-3-phosphonooxycarbonylpentanedioic acid
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)OP(=O)(O)O
InChIInChI=1S/C6H9O10P/c7-3(8)1-6(12,2-4(9)10)5(11)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,9,10)(H2,13,14,15)
InChIKeyWWJQHIPBTDMFHS-UHFFFAOYSA-N
XLogP-1.70
TPSA178.66 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.10
LogP ≤ 5-1.70
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxypropane-1,2,3-tricarboxylic acid;phosphono acetate;hydrochloride
CID 88644552
potassium 3,5-dihydroxy-5-oxo-3-phosphonoperoxycarbonylpentanoate
CID 139923727
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173242667
2-hydroxy-2-(2-oxo-2-phosphonooxyethyl)butanedioic acid;2-phosphonooxypropane-1,2,3-tricarboxylic acid
CID 90205726
2-hydroxypropane-1,2,3-tricarboxylic acid;2-phosphonoacetic acid
CID 118416602
disodium;hydride;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid;heptahydrate
CID 173298458
sodium;hydride;phosphono 2-hydroxy-2-(hydroxymethyl)hexanoate
CID 173402767
phosphono 2,2,2-trifluoroacetate
CID 57464439
disodium;dihydrogen phosphate;2-hydroxypropane-1,2,3-tricarboxylic acid;chloride;hydrate
CID 173345229
trisodium;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphate
CID 22561562
tris(2-hydroxypropane-1,2,3-tricarboxylic acid);iron
CID 163216326

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid?
The IUPAC name of 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid (CID 174874733) is 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid.
What is the SMILES notation for 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid?
The canonical SMILES for 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid is O=C(O)CC(O)(CC(=O)O)C(=O)OP(=O)(O)O.
What is the InChIKey of 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid?
The InChIKey is WWJQHIPBTDMFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9O10P/c7-3(8)1-6(12,2-4(9)10)5(11)16-17(13,14)15/h12H,1-2H2,(H,7,8)(H,9,10)(H2,13,14,15).
What are the key properties of 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid?
3-hydroxy-3-phosphonooxycarbonylpentanedioic acid has a molecular weight of 272.10 g/mol, XLogP of -1.70, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-3-phosphonooxycarbonylpentanedioic acid is sourced from PubChem (CID 174874733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).