butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid

C11H21O9P — CID 175517249

IUPACbutane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
SMILESCCC(C)P(=O)(O)O.O=C(O)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O6.C4H11O3P/c8-5(9)2-1-4(7(12)13)3-6(10)11;1-3-4(2)8(5,6)7/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyNAVNJOIZDAMAJC-UHFFFAOYSA-N
MW328.25 g/mol
LogP0.99
Rot. Bonds8

About butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid

butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid (PubChem CID 175517249) has the molecular formula C11H21O9P and a molecular weight of 328.25 g/mol. Its IUPAC name is butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid.

Molecular Properties

Compound Namebutane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
PubChem CID175517249
Molecular FormulaC11H21O9P
Molecular Weight328.25 g/mol
Exact Mass328.09
IUPAC Namebutane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
SMILESCCC(C)P(=O)(O)O.O=C(O)CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C7H10O6.C4H11O3P/c8-5(9)2-1-4(7(12)13)3-6(10)11;1-3-4(2)8(5,6)7/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyNAVNJOIZDAMAJC-UHFFFAOYSA-N
XLogP0.99
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.25
LogP ≤ 50.99
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
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CID 159640307
2-ethylbutanedioic acid;2-methylbutanedioic acid;2-methylpentanedioic acid
CID 159000769
(2R)-2-(4-methyl-3-oxopentyl)butanedioic acid
CID 88992958
(2R)-2-(3-oxobutyl)butanedioic acid
CID 88997259
(2S)-2-propylbutanedioic acid
CID 12648185
(2S)-2-ethylbutanedioic acid
CID 6997245
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
heptane-1,2,7-tricarboxylic acid
CID 86256210
heptadecane-1,2,17-tricarboxylic acid
CID 174547232
hexane-1,2,5-tricarboxylic acid
CID 14251275
octane-1,3,6,8-tetracarboxylic acid
CID 89155877

Frequently Asked Questions

What is the IUPAC name of butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid?
The IUPAC name of butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid (CID 175517249) is butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid.
What is the SMILES notation for butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid?
The canonical SMILES for butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid is CCC(C)P(=O)(O)O.O=C(O)CCC(CC(=O)O)C(=O)O.
What is the InChIKey of butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid?
The InChIKey is NAVNJOIZDAMAJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O6.C4H11O3P/c8-5(9)2-1-4(7(12)13)3-6(10)11;1-3-4(2)8(5,6)7/h4H,1-3H2,(H,8,9)(H,10,11)(H,12,13);4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid?
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid has a molecular weight of 328.25 g/mol, XLogP of 0.99, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid is sourced from PubChem (CID 175517249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).