trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate

C15H25Na3O10 — CID 160728669

IUPACtrisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate
SMILESCCCCCC=CC(C)=O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H16O.C6H8O7.3Na.2H2O/c1-3-4-5-6-7-8-9(2)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h7-8H,3-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;;3*+1;;/p-3
InChIKeyRUAVFJDABPTHBI-UHFFFAOYSA-K
MW434.33 g/mol
LogP-13.18
Rot. Bonds10

About trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate

trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate (PubChem CID 160728669) has the molecular formula C15H25Na3O10 and a molecular weight of 434.33 g/mol. Its IUPAC name is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate.

Molecular Properties

Compound Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate
PubChem CID160728669
Molecular FormulaC15H25Na3O10
Molecular Weight434.33 g/mol
Exact Mass434.11
IUPAC Nametrisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate
SMILESCCCCCC=CC(C)=O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+]
InChIInChI=1S/C9H16O.C6H8O7.3Na.2H2O/c1-3-4-5-6-7-8-9(2)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h7-8H,3-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;;3*+1;;/p-3
InChIKeyRUAVFJDABPTHBI-UHFFFAOYSA-K
XLogP-13.18
TPSA220.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 5-13.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-Hydroxycyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 70394725
2-Hydroxybutane-1,2,3-tricarboxylic acid;2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-one
CID 90427890
(2R,3R)-2,3-di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 154210618
2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
CID 158392805
Cyclohexene;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 158776946
Cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylate;ruthenium(3+)
CID 159597762
Cyclohexa-2,5-diene-1,4-dione;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 159700573
2-Hydroxypropane-1,2,3-tricarboxylic acid;non-3-en-2-one
CID 160571705
2,3-Di(but-2-enoyl)-2,3-dihydroxybutanedioic acid
CID 163758502
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one
CID 174833537
(Z)-but-2-enedioic acid;3,7-dimethylocta-1,6-dien-3-ol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 175160015
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene
CID 175955663

Frequently Asked Questions

What is the IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate?
The IUPAC name of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate (CID 160728669) is trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate.
What is the SMILES notation for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate?
The canonical SMILES for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate is CCCCCC=CC(C)=O.O.O.O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-].[Na+].[Na+].[Na+].
What is the InChIKey of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate?
The InChIKey is RUAVFJDABPTHBI-UHFFFAOYSA-K. The full InChI is InChI=1S/C9H16O.C6H8O7.3Na.2H2O/c1-3-4-5-6-7-8-9(2)10;7-3(8)1-6(13,5(11)12)2-4(9)10;;;;;/h7-8H,3-6H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;2*1H2/q;;3*+1;;/p-3.
What are the key properties of trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate?
trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate has a molecular weight of 434.33 g/mol, XLogP of -13.18, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for trisodium;2-hydroxypropane-1,2,3-tricarboxylate;non-3-en-2-one;dihydrate is sourced from PubChem (CID 160728669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).