2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

C26H40O9 — CID 158392805

IUPAC2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H32O2.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b7-6-,10-9-,13-12-,16-15-;
InChIKeyGXEGAUBTGDRUNS-XVSDJDOKSA-N
MW496.60 g/mol
LogP4.97
Rot. Bonds19

About 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid

2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (PubChem CID 158392805) has the molecular formula C26H40O9 and a molecular weight of 496.60 g/mol. Its IUPAC name is 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.

Molecular Properties

Compound Name2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
PubChem CID158392805
Molecular FormulaC26H40O9
Molecular Weight496.60 g/mol
Exact Mass496.27
IUPAC Name2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid
SMILESCCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C20H32O2.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b7-6-,10-9-,13-12-,16-15-;
InChIKeyGXEGAUBTGDRUNS-XVSDJDOKSA-N
XLogP4.97
TPSA169.43 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.60
LogP ≤ 54.97
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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Related Compounds

1,2,3-Propanetricarboxylic acid, 2-hydroxy-, mixed esters with oleyl alc., pentaerythritol and stearic acid
CID 6437547
(4E,11E)-2-hydroxytrideca-4,11-dien-1,2,3-tricarboxylate
CID 168680081
(Z)-(9-Octadecenyl) dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate
CID 6438192
(4E,11E)-2-hydroxytrideca-4,11-diene-1,2,3-tricarboxylic acid
CID 168680082
2-Hydroxy-2-{2-[(octadec-9-en-1-yl)oxy]-2-oxoethyl}butanedioic acid
CID 119855
2-Octadec-9-enoyloxypropane-1,2,3-tricarboxylic acid
CID 57275238
Hepta-1,6-diene-4,4-diol;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 87174997
2-hydroxypropane-1,2,3-tricarboxylic acid;(Z)-octadec-9-enoic acid
CID 87273807
2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid
CID 87273808
2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 88505563
copper;2-[(Z)-octadec-9-enoyl]oxypropane-1,2,3-tricarboxylic acid
CID 88605984
copper;2-hydroxy-2-[2-[(Z)-octadec-9-enoyl]oxy-2-oxoethyl]butanedioic acid
CID 88605985

Frequently Asked Questions

What is the IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The IUPAC name of 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid (CID 158392805) is 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid.
What is the SMILES notation for 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The canonical SMILES for 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=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;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
The InChIKey is GXEGAUBTGDRUNS-XVSDJDOKSA-N. The full InChI is InChI=1S/C20H32O2.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22;7-3(8)1-6(13,5(11)12)2-4(9)10/h6-7,9-10,12-13,15-16H,2-5,8,11,14,17-19H2,1H3,(H,21,22);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b7-6-,10-9-,13-12-,16-15-;.
What are the key properties of 2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid?
2-hydroxypropane-1,2,3-tricarboxylic acid;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid has a molecular weight of 496.60 g/mol, XLogP of 4.97, 19 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;(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoic acid is sourced from PubChem (CID 158392805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).