3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)

C18H20O21Ti — CID 158572347

IUPAC3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ti+4]
InChIInChI=1S/3C6H8O7.Ti/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;;+4/p-4
InChIKeyHSFUZHUNBUMMLP-UHFFFAOYSA-J
MW620.20 g/mol
LogP-9.09
Rot. Bonds15

About 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)

3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+) (PubChem CID 158572347) has the molecular formula C18H20O21Ti and a molecular weight of 620.20 g/mol. Its IUPAC name is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+).

Molecular Properties

Compound Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
PubChem CID158572347
Molecular FormulaC18H20O21Ti
Molecular Weight620.20 g/mol
Exact Mass620.00
IUPAC Name3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ti+4]
InChIInChI=1S/3C6H8O7.Ti/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;;+4/p-4
InChIKeyHSFUZHUNBUMMLP-UHFFFAOYSA-J
XLogP-9.09
TPSA407.71 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms40
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500620.20
LogP ≤ 5-9.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+) with MolForge

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Related Compounds

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tris(2-(carboxymethyl)-2-hydroxybutanedioate);bis(iron(3+))
CID 173170506
diazanium;3-carboxy-3-hydroxypentanedioate;2-hydroxypropane-1,2,3-tricarboxylic acid
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CID 91886505
calcium;3-carboxy-3-hydroxypentanedioate;bis(2-hydroxypropane-1,2,3-tricarboxylic acid)
CID 161442924
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 23689315
tricalcium;bis(2-hydroxypropane-1,2,3-tricarboxylate);2-hydroxypropane-1,2,3-tricarboxylic acid;oxomethylideneiron
CID 159501454
tetrasodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;sulfuric acid;dihydrate
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aluminum;azane;2-(carboxymethyl)-2,4-dihydroxy-4-oxobutanoate;2-(carboxymethyl)-2-hydroxybutanedioate
CID 173284273
sodium;2-(carboxymethyl)-2-hydroxybutanedioate;copper(1+)
CID 139596389
sodium;3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylic acid;tetrahydrate
CID 173301811

Frequently Asked Questions

What is the IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)?
The IUPAC name of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+) (CID 158572347) is 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+).
What is the SMILES notation for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)?
The canonical SMILES for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+) is O=C(O)CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)O)C(=O)O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Ti+4].
What is the InChIKey of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)?
The InChIKey is HSFUZHUNBUMMLP-UHFFFAOYSA-J. The full InChI is InChI=1S/3C6H8O7.Ti/c3*7-3(8)1-6(13,5(11)12)2-4(9)10;/h3*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;;;+4/p-4.
What are the key properties of 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+)?
3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+) has a molecular weight of 620.20 g/mol, XLogP of -9.09, 15 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carboxy-3,5-dihydroxy-5-oxopentanoate;2-hydroxypropane-1,2,3-tricarboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid;titanium(4+) is sourced from PubChem (CID 158572347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).