1-imidazol-1-ylpropan-2-yl docosanoate

C28H52N2O2 — CID 69025225

IUPAC1-imidazol-1-ylpropan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)Cn1ccnc1
InChIInChI=1S/C28H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)32-27(2)25-30-24-23-29-26-30/h23-24,26-27H,3-22,25H2,1-2H3
InChIKeyKVTXGCNGFANGGR-UHFFFAOYSA-N
MW448.74 g/mol
LogP8.64
Rot. Bonds23

About 1-imidazol-1-ylpropan-2-yl docosanoate

1-imidazol-1-ylpropan-2-yl docosanoate (PubChem CID 69025225) has the molecular formula C28H52N2O2 and a molecular weight of 448.74 g/mol. Its IUPAC name is 1-imidazol-1-ylpropan-2-yl docosanoate.

Molecular Properties

Compound Name1-imidazol-1-ylpropan-2-yl docosanoate
PubChem CID69025225
Molecular FormulaC28H52N2O2
Molecular Weight448.74 g/mol
Exact Mass448.40
IUPAC Name1-imidazol-1-ylpropan-2-yl docosanoate
SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)Cn1ccnc1
InChIInChI=1S/C28H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)32-27(2)25-30-24-23-29-26-30/h23-24,26-27H,3-22,25H2,1-2H3
InChIKeyKVTXGCNGFANGGR-UHFFFAOYSA-N
XLogP8.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds23
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.74
LogP ≤ 58.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-chlorophenyl)-2-imidazol-1-ylethyl] octanoate
CID 21422355
2-imidazol-1-ylethyl hexadecanoate;oxalic acid
CID 86116323
imidazol-1-yl tetradecanoate
CID 175546759
imidazol-1-yl heptanoate
CID 175410491
4-hexadecanoyloxypentan-2-yl octadecanoate
CID 86056824
propyl 8-imidazol-1-yloctanoate
CID 54366798
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
octatriacontan-2-yl dodecanoate
CID 174214599
heptadecan-2-yl tetradecanoate
CID 54293612
nonan-2-yl undecanoate
CID 87368690
pentadecan-2-yl icosanoate
CID 162895127
henicosan-2-yl hexadecanoate
CID 87097147

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-ylpropan-2-yl docosanoate?
The IUPAC name of 1-imidazol-1-ylpropan-2-yl docosanoate (CID 69025225) is 1-imidazol-1-ylpropan-2-yl docosanoate.
What is the SMILES notation for 1-imidazol-1-ylpropan-2-yl docosanoate?
The canonical SMILES for 1-imidazol-1-ylpropan-2-yl docosanoate is CCCCCCCCCCCCCCCCCCCCCC(=O)OC(C)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-ylpropan-2-yl docosanoate?
The InChIKey is KVTXGCNGFANGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-28(31)32-27(2)25-30-24-23-29-26-30/h23-24,26-27H,3-22,25H2,1-2H3.
What are the key properties of 1-imidazol-1-ylpropan-2-yl docosanoate?
1-imidazol-1-ylpropan-2-yl docosanoate has a molecular weight of 448.74 g/mol, XLogP of 8.64, 23 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-ylpropan-2-yl docosanoate is sourced from PubChem (CID 69025225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).