2,3-dihydroxypropyl tetracosanoate

C27H54O4 — CID 14542801

IUPAC2,3-dihydroxypropyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3
InChIKeyKIWLCEXSSGNBJU-UHFFFAOYSA-N
MW442.73 g/mol
LogP7.48
Rot. Bonds25

About 2,3-dihydroxypropyl tetracosanoate

2,3-dihydroxypropyl tetracosanoate (PubChem CID 14542801) has the molecular formula C27H54O4 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2,3-dihydroxypropyl tetracosanoate.

Molecular Properties

Compound Name2,3-dihydroxypropyl tetracosanoate
PubChem CID14542801
Molecular FormulaC27H54O4
Molecular Weight442.73 g/mol
Exact Mass442.40
IUPAC Name2,3-dihydroxypropyl tetracosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO
InChIInChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3
InChIKeyKIWLCEXSSGNBJU-UHFFFAOYSA-N
XLogP7.48
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.73
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
[(2R)-2,3-dihydroxypropyl] octanoate;ethane
CID 71627387
2,3-dihydroxypropyl dodecanoate;ethanol
CID 158629488
2,3-dihydroxypropyl octadecanoate;polane
CID 173093514
2,3-dihydroxypropyl octanoate;ethane-1,2-diol
CID 175177364
2,3-dihydroxypropyl octadecanoate;ethane-1,2-diol
CID 87139616
decanoic acid;2,3-dihydroxypropyl hexanoate;octanoic acid
CID 87710407
2,3-dihydroxypropyl tetradecanoate;bis(dodecanoic acid)
CID 159816438
2,3-dihydroxypropyl nonanoate;ethoxyethane
CID 87991117

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl tetracosanoate?
The IUPAC name of 2,3-dihydroxypropyl tetracosanoate (CID 14542801) is 2,3-dihydroxypropyl tetracosanoate.
What is the SMILES notation for 2,3-dihydroxypropyl tetracosanoate?
The canonical SMILES for 2,3-dihydroxypropyl tetracosanoate is CCCCCCCCCCCCCCCCCCCCCCCC(=O)OCC(O)CO.
What is the InChIKey of 2,3-dihydroxypropyl tetracosanoate?
The InChIKey is KIWLCEXSSGNBJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H54O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-27(30)31-25-26(29)24-28/h26,28-29H,2-25H2,1H3.
What are the key properties of 2,3-dihydroxypropyl tetracosanoate?
2,3-dihydroxypropyl tetracosanoate has a molecular weight of 442.73 g/mol, XLogP of 7.48, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl tetracosanoate is sourced from PubChem (CID 14542801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).