alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium

C10H18AlO11PTiZr — CID 175297296

IUPACalumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium
SMILESC=CC(=O)O.CCC(C(C(=O)O)(C(=O)O)C(=O)O)P(=O)(O)O.[AlH3].[Ti].[Zr]
InChIInChI=1S/C7H11O9P.C3H4O2.Al.Ti.Zr.3H/c1-2-3(17(14,15)16)7(4(8)9,5(10)11)6(12)13;1-2-3(4)5;;;;;;/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);2H,1H2,(H,4,5);;;;;;
InChIKeyYYZZWMNALLPNGJ-UHFFFAOYSA-N
MW511.29 g/mol
LogP-1.75
Rot. Bonds7

About alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium

alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium (PubChem CID 175297296) has the molecular formula C10H18AlO11PTiZr and a molecular weight of 511.29 g/mol. Its IUPAC name is alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium.

Molecular Properties

Compound Namealumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium
PubChem CID175297296
Molecular FormulaC10H18AlO11PTiZr
Molecular Weight511.29 g/mol
Exact Mass509.89
IUPAC Namealumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium
SMILESC=CC(=O)O.CCC(C(C(=O)O)(C(=O)O)C(=O)O)P(=O)(O)O.[AlH3].[Ti].[Zr]
InChIInChI=1S/C7H11O9P.C3H4O2.Al.Ti.Zr.3H/c1-2-3(17(14,15)16)7(4(8)9,5(10)11)6(12)13;1-2-3(4)5;;;;;;/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);2H,1H2,(H,4,5);;;;;;
InChIKeyYYZZWMNALLPNGJ-UHFFFAOYSA-N
XLogP-1.75
TPSA206.73 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.29
LogP ≤ 5-1.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium?
The IUPAC name of alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium (CID 175297296) is alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium.
What is the SMILES notation for alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium?
The canonical SMILES for alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium is C=CC(=O)O.CCC(C(C(=O)O)(C(=O)O)C(=O)O)P(=O)(O)O.[AlH3].[Ti].[Zr].
What is the InChIKey of alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium?
The InChIKey is YYZZWMNALLPNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11O9P.C3H4O2.Al.Ti.Zr.3H/c1-2-3(17(14,15)16)7(4(8)9,5(10)11)6(12)13;1-2-3(4)5;;;;;;/h3H,2H2,1H3,(H,8,9)(H,10,11)(H,12,13)(H2,14,15,16);2H,1H2,(H,4,5);;;;;;.
What are the key properties of alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium?
alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium has a molecular weight of 511.29 g/mol, XLogP of -1.75, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for alumane;2-phosphonobutane-1,1,1-tricarboxylic acid;prop-2-enoic acid;titanium;zirconium is sourced from PubChem (CID 175297296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).