5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid

C24H42O8 — CID 171761784

IUPAC5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)C(=O)O
InChIInChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)31-18-20(25)19-32-23(28)17-16-21(26)24(29)30/h20,25H,2-19H2,1H3,(H,29,30)
InChIKeyGWTOLXRYVBYBPB-UHFFFAOYSA-N
MW458.59 g/mol
LogP4.35
Rot. Bonds22

About 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid

5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid (PubChem CID 171761784) has the molecular formula C24H42O8 and a molecular weight of 458.59 g/mol. Its IUPAC name is 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid.

Molecular Properties

Compound Name5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid
PubChem CID171761784
Molecular FormulaC24H42O8
Molecular Weight458.59 g/mol
Exact Mass458.29
IUPAC Name5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)C(=O)O
InChIInChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)31-18-20(25)19-32-23(28)17-16-21(26)24(29)30/h20,25H,2-19H2,1H3,(H,29,30)
InChIKeyGWTOLXRYVBYBPB-UHFFFAOYSA-N
XLogP4.35
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.59
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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) heptadecanoate
CID 19753453
[(2R)-3-hexadecanoyloxy-2-hydroxypropyl] heptadecanoate
CID 131800092
[(2R)-2-hydroxy-3-pentadecanoyloxypropyl] tetracosanoate
CID 131801713
(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
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555

Frequently Asked Questions

What is the IUPAC name of 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid?
The IUPAC name of 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid (CID 171761784) is 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid.
What is the SMILES notation for 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid?
The canonical SMILES for 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid is CCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)C(=O)O.
What is the InChIKey of 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid?
The InChIKey is GWTOLXRYVBYBPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(27)31-18-20(25)19-32-23(28)17-16-21(26)24(29)30/h20,25H,2-19H2,1H3,(H,29,30).
What are the key properties of 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid?
5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid has a molecular weight of 458.59 g/mol, XLogP of 4.35, 22 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-hexadecanoyloxy-2-hydroxypropoxy)-2,5-dioxopentanoic acid is sourced from PubChem (CID 171761784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).