4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid

C23H42O8 — CID 46927494

IUPAC4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C(=O)OCC(O)CO
InChIInChI=1S/C23H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)31-20(16-21(26)27)23(29)30-18-19(25)17-24/h19-20,24-25H,2-18H2,1H3,(H,26,27)
InChIKeyTZJZYQCWLOWXQV-UHFFFAOYSA-N
MW446.58 g/mol
LogP3.75
Rot. Bonds21

About 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid

4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid (PubChem CID 46927494) has the molecular formula C23H42O8 and a molecular weight of 446.58 g/mol. Its IUPAC name is 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid.

Molecular Properties

Compound Name4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid
PubChem CID46927494
Molecular FormulaC23H42O8
Molecular Weight446.58 g/mol
Exact Mass446.29
IUPAC Name4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C(=O)OCC(O)CO
InChIInChI=1S/C23H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)31-20(16-21(26)27)23(29)30-18-19(25)17-24/h19-20,24-25H,2-18H2,1H3,(H,26,27)
InChIKeyTZJZYQCWLOWXQV-UHFFFAOYSA-N
XLogP3.75
TPSA130.36 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds21
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl octadecanoate;tetradecanoic acid
CID 159840935
2,3-dihydroxypropyl heptanoate;bis(heptanoic acid)
CID 87090647
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl hexanoate;octanoic acid
CID 174860954
bis(2,3-dihydroxypropyl octadecanoate);2-hydroxybutanedioic acid
CID 139391655
2,3-dihydroxypropyl tetracosanoate
CID 14542801
2,3-dihydroxypropyl octadecanoate
CID 159321215
[(2S)-2,3-dihydroxypropyl] nonanoate
CID 70789772
2,3-dihydroxypropyl hexadecanoate;2,3-dihydroxypropyl octadecanoate
CID 24698
2,3-dihydroxypropyl octadecanoate;zinc
CID 87251976
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid?
The IUPAC name of 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid (CID 46927494) is 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid.
What is the SMILES notation for 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid?
The canonical SMILES for 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid is CCCCCCCCCCCCCCCC(=O)OC(CC(=O)O)C(=O)OCC(O)CO.
What is the InChIKey of 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid?
The InChIKey is TZJZYQCWLOWXQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H42O8/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(28)31-20(16-21(26)27)23(29)30-18-19(25)17-24/h19-20,24-25H,2-18H2,1H3,(H,26,27).
What are the key properties of 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid?
4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid has a molecular weight of 446.58 g/mol, XLogP of 3.75, 21 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydroxypropoxy)-3-hexadecanoyloxy-4-oxobutanoic acid is sourced from PubChem (CID 46927494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).