acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid

C9H15O11P — CID 172728107

IUPACacetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
SMILESCC(=O)O.O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H11O9P.C2H4O2/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;1-2(3)4/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);1H3,(H,3,4)
InChIKeyHKOHNLRPQWEXCZ-UHFFFAOYSA-N
MW330.18 g/mol
LogP-0.58
Rot. Bonds7

About acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid

acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid (PubChem CID 172728107) has the molecular formula C9H15O11P and a molecular weight of 330.18 g/mol. Its IUPAC name is acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid.

Molecular Properties

Compound Nameacetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
PubChem CID172728107
Molecular FormulaC9H15O11P
Molecular Weight330.18 g/mol
Exact Mass330.04
IUPAC Nameacetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid
SMILESCC(=O)O.O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O
InChIInChI=1S/C7H11O9P.C2H4O2/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;1-2(3)4/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);1H3,(H,3,4)
InChIKeyHKOHNLRPQWEXCZ-UHFFFAOYSA-N
XLogP-0.58
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[hydroxy(methyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765234
2-phosphono-2-(2-phosphonoethyl)butanedioic acid
CID 12543052
2-benzyl-2-phosphonopentanedioic acid
CID 20523588
3-formyl-3-phosphonohexanedioic acid
CID 59392006
(3,4-dicarboxy-3-phosphonobutanoyl)-trihydroxyphosphanium
CID 57110164
2-[2-[hydroxy(phenyl)phosphoryl]ethyl]-2-phosphonobutanedioic acid
CID 88765115
(1-hydroxy-1-phosphonoethyl)phosphonic acid;2-phosphorosobutane-1,2,4-tricarboxylic acid
CID 174926124
2-[hydroxy(methyl)phosphoryl]-2-methylpentanedioic acid
CID 87518727
2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 139534760
acetic acid;2-hydroxypropane-1,2,3-tricarboxylic acid;λ2-plumbane
CID 173011758
2-ethyl-2-phosphonohexanoic acid
CID 88688583
azane;2-hydroxypropane-1,2,3-tricarboxylic acid;phosphoric acid
CID 173367130

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid?
The IUPAC name of acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid (CID 172728107) is acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid.
What is the SMILES notation for acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid?
The canonical SMILES for acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid is CC(=O)O.O=C(O)CCC(CC(=O)O)(C(=O)O)P(=O)(O)O.
What is the InChIKey of acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid?
The InChIKey is HKOHNLRPQWEXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O9P.C2H4O2/c8-4(9)1-2-7(6(12)13,3-5(10)11)17(14,15)16;1-2(3)4/h1-3H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);1H3,(H,3,4).
What are the key properties of acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid?
acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid has a molecular weight of 330.18 g/mol, XLogP of -0.58, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-phosphonobutane-1,2,4-tricarboxylic acid is sourced from PubChem (CID 172728107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).