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

C24H42O9 — CID 87273807

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H34O2.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-9-;
InChIKeyIKCBAZNFHUGPRO-KVVVOXFISA-N
MW474.59 g/mol
LogP4.86
Rot. Bonds20

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

2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid (PubChem CID 87273807) has the molecular formula C24H42O9 and a molecular weight of 474.59 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid
PubChem CID87273807
Molecular FormulaC24H42O9
Molecular Weight474.59 g/mol
Exact Mass474.28
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C18H34O2.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-9-;
InChIKeyIKCBAZNFHUGPRO-KVVVOXFISA-N
XLogP4.86
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid (CID 87273807) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid is CCCCCCCC/C=C\CCCCCCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid?
The InChIKey is IKCBAZNFHUGPRO-KVVVOXFISA-N. The full InChI is InChI=1S/C18H34O2.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;7-3(8)1-6(13,5(11)12)2-4(9)10/h9-10H,2-8,11-17H2,1H3,(H,19,20);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b10-9-;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid has a molecular weight of 474.59 g/mol, XLogP of 4.86, 20 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid is sourced from PubChem (CID 87273807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).