2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

C33H56O17 — CID 174625031

IUPAC2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H48O10.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)37-25(32)19-27(35,26(33)34)18-24(31)36-21-22(29)20-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h22,28-29,35H,2-21H2,1H3,(H,33,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWZEQTYZYYUEHBO-UHFFFAOYSA-N
MW724.79 g/mol
LogP2.56
Rot. Bonds29

About 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 174625031) has the molecular formula C33H56O17 and a molecular weight of 724.79 g/mol. Its IUPAC name is 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID174625031
Molecular FormulaC33H56O17
Molecular Weight724.79 g/mol
Exact Mass724.35
IUPAC Name2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C27H48O10.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)37-25(32)19-27(35,26(33)34)18-24(31)36-21-22(29)20-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h22,28-29,35H,2-21H2,1H3,(H,33,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyWZEQTYZYYUEHBO-UHFFFAOYSA-N
XLogP2.56
TPSA299.79 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds29
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500724.79
LogP ≤ 52.56
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
CID 58501610
sodium;2-(2-dodecanoyloxy-2-oxoethyl)-2-hydroxybutanedioic acid;hydride
CID 174833504
2-hydroxy-2-[2-(1-hydroxy-3-octadecanoyloxypropan-2-yl)oxy-2-oxoethyl]butanedioic acid
CID 10208799
2-(2-hexanoyloxy-2-oxoethyl)-2-hydroxy-4-oxo-4-undecoxybutanoic acid
CID 121388050
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 174625031) is 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCCCCCCCCCCCCCCC(=O)OC(=O)CC(O)(CC(=O)OCC(O)CO)C(=O)O.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is WZEQTYZYYUEHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O10.C6H8O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(30)37-25(32)19-27(35,26(33)34)18-24(31)36-21-22(29)20-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h22,28-29,35H,2-21H2,1H3,(H,33,34);13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 724.79 g/mol, XLogP of 2.56, 29 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 174625031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).