2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid

C9H15O16P3 — CID 87520057

IUPAC2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid
SMILESCC(OP(=O)(O)C(CCC(=O)O)(C(=O)O)C(=O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H15O16P3/c1-8(26(17,18)19,27(20,21)22)25-28(23,24)9(7(15)16,3-2-4(10)11)5(12)6(13)14/h2-3H2,1H3,(H,10,11)(H,13,14)(H,15,16)(H,23,24)(H2,17,18,19)(H2,20,21,22)
InChIKeyMAVVZNIUVIYEFZ-UHFFFAOYSA-N
MW472.13 g/mol
LogP-1.44
Rot. Bonds11

About 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid

2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid (PubChem CID 87520057) has the molecular formula C9H15O16P3 and a molecular weight of 472.13 g/mol. Its IUPAC name is 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Name2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid
PubChem CID87520057
Molecular FormulaC9H15O16P3
Molecular Weight472.13 g/mol
Exact Mass471.96
IUPAC Name2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid
SMILESCC(OP(=O)(O)C(CCC(=O)O)(C(=O)O)C(=O)C(=O)O)(P(=O)(O)O)P(=O)(O)O
InChIInChI=1S/C9H15O16P3/c1-8(26(17,18)19,27(20,21)22)25-28(23,24)9(7(15)16,3-2-4(10)11)5(12)6(13)14/h2-3H2,1H3,(H,10,11)(H,13,14)(H,15,16)(H,23,24)(H2,17,18,19)(H2,20,21,22)
InChIKeyMAVVZNIUVIYEFZ-UHFFFAOYSA-N
XLogP-1.44
TPSA290.56 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.13
LogP ≤ 5-1.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
CID 87518727
1-methylpropane-1,1,3-tricarboxylic acid
CID 3451460
(2S)-2-hydroxy-2-methylpentanedioic acid
CID 87384550
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
4-hydroxy-3-methyl-2-oxo-3-phosphonobutanoic acid
CID 174900279
(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
CID 174926124
4-amino-4-methylpentanoic acid
CID 158438218
4,4,4-triacetyloxybutanoic acid
CID 87484388
4,4-dimethylhexanoic acid
CID 12563914
3-formyl-3-phosphonohexanedioic acid
CID 59392006
4-[3-(2-methoxyethoxy)-3-methylbutoxy]-4-methylpentanoic acid
CID 142009252
3-[2-(2-carboxyethoxy)ethoxy]-2,2-dimethylpropanoic acid
CID 88690128

Frequently Asked Questions

What is the IUPAC name of 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid?
The IUPAC name of 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid (CID 87520057) is 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid?
The canonical SMILES for 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid is CC(OP(=O)(O)C(CCC(=O)O)(C(=O)O)C(=O)C(=O)O)(P(=O)(O)O)P(=O)(O)O.
What is the InChIKey of 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid?
The InChIKey is MAVVZNIUVIYEFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15O16P3/c1-8(26(17,18)19,27(20,21)22)25-28(23,24)9(7(15)16,3-2-4(10)11)5(12)6(13)14/h2-3H2,1H3,(H,10,11)(H,13,14)(H,15,16)(H,23,24)(H2,17,18,19)(H2,20,21,22).
What are the key properties of 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid?
2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid has a molecular weight of 472.13 g/mol, XLogP of -1.44, 11 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,1-diphosphonoethoxy(hydroxy)phosphoryl]-1-oxobutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 87520057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).