4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid

C15H24O10 — CID 130381458

IUPAC4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
SMILESC[C@H](CC(=O)OCC(O)COC(=O)CCC(=O)O)OC(=O)C[C@@H](C)O
InChIInChI=1S/C15H24O10/c1-9(16)5-15(22)25-10(2)6-14(21)24-8-11(17)7-23-13(20)4-3-12(18)19/h9-11,16-17H,3-8H2,1-2H3,(H,18,19)/t9-,10-,11?/m1/s1
InChIKeyAZPUIMKSFWEQAP-DIOIDXFWSA-N
MW364.35 g/mol
LogP-0.61
Rot. Bonds12

About 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid

4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid (PubChem CID 130381458) has the molecular formula C15H24O10 and a molecular weight of 364.35 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
PubChem CID130381458
Molecular FormulaC15H24O10
Molecular Weight364.35 g/mol
Exact Mass364.14
IUPAC Name4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid
SMILESC[C@H](CC(=O)OCC(O)COC(=O)CCC(=O)O)OC(=O)C[C@@H](C)O
InChIInChI=1S/C15H24O10/c1-9(16)5-15(22)25-10(2)6-14(21)24-8-11(17)7-23-13(20)4-3-12(18)19/h9-11,16-17H,3-8H2,1-2H3,(H,18,19)/t9-,10-,11?/m1/s1
InChIKeyAZPUIMKSFWEQAP-DIOIDXFWSA-N
XLogP-0.61
TPSA156.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid with MolForge

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Related Compounds

3-[3-[3-[3-(3-hydroxybutanoyloxy)butanoyloxy]butanoyloxy]butanoyloxy]butanoic acid
CID 162966138
4-[(2S)-2-(3-carboxypropanoyloxy)propoxy]-4-oxobutanoic acid
CID 118873147
3-hydroxybutanoic acid;(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoic acid
CID 87100792
4-(2-hydroxypentoxy)-4-oxobutanoic acid
CID 89428794
4-(3-docosanoyloxy-2-hydroxypropoxy)-4-oxobutanoic acid
CID 101278566
4-(2-hydroxy-3-octanoyloxypropoxy)-4-oxobutanoic acid
CID 101278555
3-(3-hydroxybutanoyloxy)propanoic acid
CID 57258254
1-O-[3-[2,3-bis(3-hydroxybutanoyloxy)propoxy]-2-[4-(4-ethoxy-4-oxobutan-2-yl)oxy-4-oxobutanoyl]oxypropyl] 4-O-[2-(3-hydroxybutanoyloxy)-3-[3-(3-hydroxybutanoyloxy)-2-nitrosopropoxy]propyl] butanedioate
CID 166948784
5-(2-hydroxypropoxy)-5-oxopentanoic acid
CID 88687077
4-(2-methylbutoxy)-4-oxobutanoic acid
CID 59551647
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
sodium;4-(2,3-dimethylbutoxy)-4-oxobutanoic acid;hydride
CID 174966699

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid?
The IUPAC name of 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid (CID 130381458) is 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid is C[C@H](CC(=O)OCC(O)COC(=O)CCC(=O)O)OC(=O)C[C@@H](C)O.
What is the InChIKey of 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid?
The InChIKey is AZPUIMKSFWEQAP-DIOIDXFWSA-N. The full InChI is InChI=1S/C15H24O10/c1-9(16)5-15(22)25-10(2)6-14(21)24-8-11(17)7-23-13(20)4-3-12(18)19/h9-11,16-17H,3-8H2,1-2H3,(H,18,19)/t9-,10-,11?/m1/s1.
What are the key properties of 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid?
4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid has a molecular weight of 364.35 g/mol, XLogP of -0.61, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[(3R)-3-[(3R)-3-hydroxybutanoyl]oxybutanoyl]oxypropoxy]-4-oxobutanoic acid is sourced from PubChem (CID 130381458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).