sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene

C24H43NaO7 — CID 175955663

IUPACsodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[CH2-]CCCCCCC/C=C\CCCCCCCC.[Na+]
InChIInChI=1S/C18H35.C6H8O7.Na/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;/h17-18H,1,3-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;;+1/b18-17-;;
InChIKeyWFWZKIQENZOQPX-NSGFTINJSA-N
MW466.59 g/mol
LogP2.61
Rot. Bonds19

About sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene

sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene (PubChem CID 175955663) has the molecular formula C24H43NaO7 and a molecular weight of 466.59 g/mol. Its IUPAC name is sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene.

Molecular Properties

Compound Namesodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene
PubChem CID175955663
Molecular FormulaC24H43NaO7
Molecular Weight466.59 g/mol
Exact Mass466.29
IUPAC Namesodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene
SMILESO=C(O)CC(O)(CC(=O)O)C(=O)O.[CH2-]CCCCCCC/C=C\CCCCCCCC.[Na+]
InChIInChI=1S/C18H35.C6H8O7.Na/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;/h17-18H,1,3-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;;+1/b18-17-;;
InChIKeyWFWZKIQENZOQPX-NSGFTINJSA-N
XLogP2.61
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.59
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene?
The IUPAC name of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene (CID 175955663) is sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene.
What is the SMILES notation for sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene?
The canonical SMILES for sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene is O=C(O)CC(O)(CC(=O)O)C(=O)O.[CH2-]CCCCCCC/C=C\CCCCCCCC.[Na+].
What is the InChIKey of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene?
The InChIKey is WFWZKIQENZOQPX-NSGFTINJSA-N. The full InChI is InChI=1S/C18H35.C6H8O7.Na/c1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;7-3(8)1-6(13,5(11)12)2-4(9)10;/h17-18H,1,3-16H2,2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;;+1/b18-17-;;.
What are the key properties of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene?
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene has a molecular weight of 466.59 g/mol, XLogP of 2.61, 19 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-ene is sourced from PubChem (CID 175955663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).