(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate

C21H40N2O2 — CID 57210915

IUPAC(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCN1C=CN(C)C1
InChIInChI=1S/C21H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)25-20-23-18-17-22(2)19-23/h17-18H,3-16,19-20H2,1-2H3
InChIKeyUDWDXOMUUIJZTE-UHFFFAOYSA-N
MW352.56 g/mol
LogP5.64
Rot. Bonds16

About (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate

(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate (PubChem CID 57210915) has the molecular formula C21H40N2O2 and a molecular weight of 352.56 g/mol. Its IUPAC name is (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate.

Molecular Properties

Compound Name(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate
PubChem CID57210915
Molecular FormulaC21H40N2O2
Molecular Weight352.56 g/mol
Exact Mass352.31
IUPAC Name(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate
SMILESCCCCCCCCCCCCCCCC(=O)OCN1C=CN(C)C1
InChIInChI=1S/C21H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)25-20-23-18-17-22(2)19-23/h17-18H,3-16,19-20H2,1-2H3
InChIKeyUDWDXOMUUIJZTE-UHFFFAOYSA-N
XLogP5.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.56
LogP ≤ 55.64
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

dodecanoic acid;1-ethyl-3-methyl-2H-imidazole
CID 158130199
1-methyl-3-tridecyl-2H-imidazole;hydrochloride
CID 175556841
1-hexadecyl-3-methyl-2H-imidazole;methanesulfonic acid
CID 174775382
1-hexyl-3-methyl-2H-imidazole;nitric acid
CID 170919718
carboxy carboxyoxycarbonyl carbonate;1-methyl-3-octyl-2H-imidazole
CID 175465520
1-decyl-3-methyl-2H-imidazole;fluoro dihydrogen phosphate
CID 174488008
dichlorozinc;1-hexyl-3-methyl-2H-imidazole
CID 174760028
1-methyl-3-undecyl-2H-imidazole;tetrachlorotitanium
CID 162018722
propyl 2-(3-methyl-2H-imidazol-1-yl)acetate
CID 67523197
1-dodecyl-3-methyl-2H-imidazole;N-fluorosulfamoyl fluoride
CID 175445474
4-methyl-1-(tetradecanoyloxymethyl)-2H-pyridine-3-carboxylic acid
CID 54518944
bis(2-tetradecanoyloxyethyl) decanedioate
CID 176638413

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate?
The IUPAC name of (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate (CID 57210915) is (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate.
What is the SMILES notation for (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate?
The canonical SMILES for (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate is CCCCCCCCCCCCCCCC(=O)OCN1C=CN(C)C1.
What is the InChIKey of (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate?
The InChIKey is UDWDXOMUUIJZTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21(24)25-20-23-18-17-22(2)19-23/h17-18H,3-16,19-20H2,1-2H3.
What are the key properties of (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate?
(3-methyl-2H-imidazol-1-yl)methyl hexadecanoate has a molecular weight of 352.56 g/mol, XLogP of 5.64, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2H-imidazol-1-yl)methyl hexadecanoate is sourced from PubChem (CID 57210915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).