2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

C25H44O10 — CID 58501610

IUPAC2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H44O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)34-18-20(26)19-35-23(30)17-25(33,24(31)32)16-21(27)28/h20,26,33H,2-19H2,1H3,(H,27,28)(H,31,32)
InChIKeyKMZZTEHDUHCLDJ-UHFFFAOYSA-N
MW504.62 g/mol
LogP3.60
Rot. Bonds23

About 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid

2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (PubChem CID 58501610) has the molecular formula C25H44O10 and a molecular weight of 504.62 g/mol. Its IUPAC name is 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
PubChem CID58501610
Molecular FormulaC25H44O10
Molecular Weight504.62 g/mol
Exact Mass504.29
IUPAC Name2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C25H44O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)34-18-20(26)19-35-23(30)17-25(33,24(31)32)16-21(27)28/h20,26,33H,2-19H2,1H3,(H,27,28)(H,31,32)
InChIKeyKMZZTEHDUHCLDJ-UHFFFAOYSA-N
XLogP3.60
TPSA167.66 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.62
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,3-dihydroxypropoxy)-2-oxoethyl]-2-hydroxy-4-octadecanoyloxy-4-oxobutanoic acid;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174625031
2,3-di(hexadecanoyloxy)propyl hexadecanoate;2-hydroxypropane-1,2,3-tricarboxylic acid
CID 174658303
(3-heptadecanoyloxy-2-hydroxypropyl) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
[(2R)-2-hydroxy-3-octanoyloxypropyl] pentadecanoate
CID 131799748
[(2S)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131802658
[(2S)-3-decanoyloxy-2-hydroxypropyl] nonadecanoate
CID 131799324
(3-heptadecanoyloxy-2-hydroxypropyl) octadecanoate
CID 178202109
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] icosanoate
CID 131800454
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
[(2R)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The IUPAC name of 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid (CID 58501610) is 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The canonical SMILES for 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
The InChIKey is KMZZTEHDUHCLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44O10/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(29)34-18-20(26)19-35-23(30)17-25(33,24(31)32)16-21(27)28/h20,26,33H,2-19H2,1H3,(H,27,28)(H,31,32).
What are the key properties of 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid?
2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid has a molecular weight of 504.62 g/mol, XLogP of 3.60, 23 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hexadecanoyloxy-2-hydroxypropoxy)-2-oxoethyl]-2-hydroxybutanedioic acid is sourced from PubChem (CID 58501610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).