2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate

C26H50N2O5 — CID 70367211

IUPAC2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)OCC(O)CO)CC1
InChIInChI=1S/C26H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(31)27-18-20-28(21-19-27)26(32)33-23-24(30)22-29/h24,29-30H,2-23H2,1H3
InChIKeyDTNYDDVRCZUQNJ-UHFFFAOYSA-N
MW470.70 g/mol
LogP4.88
Rot. Bonds19

About 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate

2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate (PubChem CID 70367211) has the molecular formula C26H50N2O5 and a molecular weight of 470.70 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate.

Molecular Properties

Compound Name2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate
PubChem CID70367211
Molecular FormulaC26H50N2O5
Molecular Weight470.70 g/mol
Exact Mass470.37
IUPAC Name2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate
SMILESCCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)OCC(O)CO)CC1
InChIInChI=1S/C26H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(31)27-18-20-28(21-19-27)26(32)33-23-24(30)22-29/h24,29-30H,2-23H2,1H3
InChIKeyDTNYDDVRCZUQNJ-UHFFFAOYSA-N
XLogP4.88
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.70
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
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 piperazine-1-carboxylate
CID 174287516
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 2-methylideneoctanoate
CID 88502846
1-(4-propanoylpiperazin-1-yl)tetradecan-1-one
CID 10338117

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate?
The IUPAC name of 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate (CID 70367211) is 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate.
What is the SMILES notation for 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate?
The canonical SMILES for 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate is CCCCCCCCCCCCCCCCCC(=O)N1CCN(C(=O)OCC(O)CO)CC1.
What is the InChIKey of 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate?
The InChIKey is DTNYDDVRCZUQNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(31)27-18-20-28(21-19-27)26(32)33-23-24(30)22-29/h24,29-30H,2-23H2,1H3.
What are the key properties of 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate?
2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate has a molecular weight of 470.70 g/mol, XLogP of 4.88, 19 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 4-octadecanoylpiperazine-1-carboxylate is sourced from PubChem (CID 70367211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).