2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid

C13H22O16P2 — CID 139534760

IUPAC2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
SMILESCCC(CC(=O)O)(C(=O)O)P(=O)(O)O.O=C(O)CC(C(=O)O)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H11O9P.C6H11O7P/c8-5(9)1-3(6(10)11)4(7(12)13)2-17(14,15)16;1-2-6(5(9)10,3-4(7)8)14(11,12)13/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);2-3H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyQVTNUAWRLSUOFO-UHFFFAOYSA-N
MW496.25 g/mol
LogP-1.09
Rot. Bonds12

About 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid

2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid (PubChem CID 139534760) has the molecular formula C13H22O16P2 and a molecular weight of 496.25 g/mol. Its IUPAC name is 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
PubChem CID139534760
Molecular FormulaC13H22O16P2
Molecular Weight496.25 g/mol
Exact Mass496.04
IUPAC Name2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
SMILESCCC(CC(=O)O)(C(=O)O)P(=O)(O)O.O=C(O)CC(C(=O)O)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H11O9P.C6H11O7P/c8-5(9)1-3(6(10)11)4(7(12)13)2-17(14,15)16;1-2-6(5(9)10,3-4(7)8)14(11,12)13/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);2-3H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13)
InChIKeyQVTNUAWRLSUOFO-UHFFFAOYSA-N
XLogP-1.09
TPSA301.56 Ų
H-Bond Donors9
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.25
LogP ≤ 5-1.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 159640307
2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
CID 57110164
2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765234
ethoxyethane;2-ethyl-2-phosphonobutanoic acid
CID 86749295
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
CID 172728107
2-ethyl-2-phosphonohexanoic acid
CID 88688583
3-carbonochloridoylpentan-3-ylphosphonic acid
CID 22349208
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
2-ethyl-2-phosphonododecanoic acid
CID 88504451
1-hydroxy-1-phosphonopropane-1,2,3-tricarboxylic acid
CID 18534068

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid (CID 139534760) is 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid is CCC(CC(=O)O)(C(=O)O)P(=O)(O)O.O=C(O)CC(C(=O)O)C(CP(=O)(O)O)C(=O)O.
What is the InChIKey of 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
The InChIKey is QVTNUAWRLSUOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O9P.C6H11O7P/c8-5(9)1-3(6(10)11)4(7(12)13)2-17(14,15)16;1-2-6(5(9)10,3-4(7)8)14(11,12)13/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);2-3H2,1H3,(H,7,8)(H,9,10)(H2,11,12,13).
What are the key properties of 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid has a molecular weight of 496.25 g/mol, XLogP of -1.09, 12 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139534760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).