4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid

C29H54O7 — CID 101278566

IUPAC4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C29H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)35-24-26(30)25-36-29(34)23-22-27(31)32/h26,30H,2-25H2,1H3,(H,31,32)
InChIKeyIXSCAUVCUXJXPU-UHFFFAOYSA-N
MW514.74 g/mol
LogP7.12
Rot. Bonds27

About 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid

4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid (PubChem CID 101278566) has the molecular formula C29H54O7 and a molecular weight of 514.74 g/mol. Its IUPAC name is 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
PubChem CID101278566
Molecular FormulaC29H54O7
Molecular Weight514.74 g/mol
Exact Mass514.39
IUPAC Name4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)O
InChIInChI=1S/C29H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)35-24-26(30)25-36-29(34)23-22-27(31)32/h26,30H,2-25H2,1H3,(H,31,32)
InChIKeyIXSCAUVCUXJXPU-UHFFFAOYSA-N
XLogP7.12
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds27
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.74
LogP ≤ 57.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555
[(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)-2-hydroxy-3-nonadecanoyloxypropyl] henicosanoate
CID 131800392
[(2R)-3-decanoyloxy-2-hydroxypropyl] tridecanoate
CID 131799469
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954

Frequently Asked Questions

What is the IUPAC name of 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid?
The IUPAC name of 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid (CID 101278566) is 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid.
What is the SMILES notation for 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid?
The canonical SMILES for 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid is CCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)COC(=O)CCC(=O)O.
What is the InChIKey of 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid?
The InChIKey is IXSCAUVCUXJXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H54O7/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-28(33)35-24-26(30)25-36-29(34)23-22-27(31)32/h26,30H,2-25H2,1H3,(H,31,32).
What are the key properties of 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid?
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid has a molecular weight of 514.74 g/mol, XLogP of 7.12, 27 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid is sourced from PubChem (CID 101278566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).