butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid

C11H22O12P2 — CID 159640307

IUPACbutan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
SMILESCCC(C)P(=O)(O)O.O=C(O)CC(C(=O)O)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H11O9P.C4H11O3P/c8-5(9)1-3(6(10)11)4(7(12)13)2-17(14,15)16;1-3-4(2)8(5,6)7/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyMQGPNXFJCKPLSY-UHFFFAOYSA-N
MW408.23 g/mol
LogP0.00
Rot. Bonds9

About butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid

butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid (PubChem CID 159640307) has the molecular formula C11H22O12P2 and a molecular weight of 408.23 g/mol. Its IUPAC name is butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Namebutan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
PubChem CID159640307
Molecular FormulaC11H22O12P2
Molecular Weight408.23 g/mol
Exact Mass408.06
IUPAC Namebutan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
SMILESCCC(C)P(=O)(O)O.O=C(O)CC(C(=O)O)C(CP(=O)(O)O)C(=O)O
InChIInChI=1S/C7H11O9P.C4H11O3P/c8-5(9)1-3(6(10)11)4(7(12)13)2-17(14,15)16;1-3-4(2)8(5,6)7/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);4H,3H2,1-2H3,(H2,5,6,7)
InChIKeyMQGPNXFJCKPLSY-UHFFFAOYSA-N
XLogP0.00
TPSA226.96 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.23
LogP ≤ 50.00
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-2-phosphonobutanedioic acid;4-phosphonobutane-1,2,3-tricarboxylic acid
CID 139534760
butan-2-ylphosphonic acid;phosphonoformic acid
CID 159567547
butane-1,2,4-tricarboxylic acid;butan-2-ylphosphonic acid
CID 175517249
3-methylhexane-1,2,4-tricarboxylic acid
CID 175281734
tetrasodium;2-(diphosphonomethyl)butanedioic acid;hydride
CID 173319890
butane-1,2,3,4-tetracarboxylic acid;molecular hydrogen
CID 173003473
[(2R)-1-phosphonopropan-2-yl]phosphonic acid
CID 7566477
1-phosphonopropan-2-ylphosphonic acid
CID 22023450
3-hydroxy-4-phosphonobutanoic acid
CID 14010317
butane-1,2,3,4-tetracarboxylic acid;tetrakis(2,4-dimethylhexanamide)
CID 173380507
3-[butan-2-yl(hydroxy)phosphoryl]propanoic acid
CID 46216498
2-methyl-3-phosphonopentanedioic acid
CID 19107762

Frequently Asked Questions

What is the IUPAC name of butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
The IUPAC name of butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid (CID 159640307) is butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid.
What is the SMILES notation for butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
The canonical SMILES for butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid is CCC(C)P(=O)(O)O.O=C(O)CC(C(=O)O)C(CP(=O)(O)O)C(=O)O.
What is the InChIKey of butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
The InChIKey is MQGPNXFJCKPLSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O9P.C4H11O3P/c8-5(9)1-3(6(10)11)4(7(12)13)2-17(14,15)16;1-3-4(2)8(5,6)7/h3-4H,1-2H2,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);4H,3H2,1-2H3,(H2,5,6,7).
What are the key properties of butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid?
butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid has a molecular weight of 408.23 g/mol, XLogP of 0.00, 9 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-ylphosphonic acid;4-phosphonobutane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 159640307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).