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

C24H41NaO8 — CID 174833537

IUPACsodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC[C-]=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C18H33O.C6H8O7.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-10H,2-8,11-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;;+1/b10-9-;;
InChIKeyZLDVURNOMMJQDA-XXAVUKJNSA-N
MW480.57 g/mol
LogP1.89
Rot. Bonds20

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

sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one (PubChem CID 174833537) has the molecular formula C24H41NaO8 and a molecular weight of 480.57 g/mol. Its IUPAC name is sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one.

Molecular Properties

Compound Namesodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one
PubChem CID174833537
Molecular FormulaC24H41NaO8
Molecular Weight480.57 g/mol
Exact Mass480.27
IUPAC Namesodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCC[C-]=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+]
InChIInChI=1S/C18H33O.C6H8O7.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-10H,2-8,11-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;;+1/b10-9-;;
InChIKeyZLDVURNOMMJQDA-XXAVUKJNSA-N
XLogP1.89
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.57
LogP ≤ 51.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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-en-1-one?
The IUPAC name of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one (CID 174833537) is sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one.
What is the SMILES notation for sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one?
The canonical SMILES for sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCC[C-]=O.O=C(O)CC(O)(CC(=O)O)C(=O)O.[Na+].
What is the InChIKey of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one?
The InChIKey is ZLDVURNOMMJQDA-XXAVUKJNSA-N. The full InChI is InChI=1S/C18H33O.C6H8O7.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19;7-3(8)1-6(13,5(11)12)2-4(9)10;/h9-10H,2-8,11-17H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q-1;;+1/b10-9-;;.
What are the key properties of sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one?
sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one has a molecular weight of 480.57 g/mol, XLogP of 1.89, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-en-1-one is sourced from PubChem (CID 174833537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).