2-imidazol-1-ylethyl hexadecanoate;oxalic acid

C23H40N2O6 — CID 86116323

IUPAC2-imidazol-1-ylethyl hexadecanoate;oxalic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C21H38N2O2.C2H2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)25-19-18-23-17-16-22-20-23;3-1(4)2(5)6/h16-17,20H,2-15,18-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyLKAORGSSDZDCRR-UHFFFAOYSA-N
MW440.58 g/mol
LogP5.06
Rot. Bonds17

About 2-imidazol-1-ylethyl hexadecanoate;oxalic acid

2-imidazol-1-ylethyl hexadecanoate;oxalic acid (PubChem CID 86116323) has the molecular formula C23H40N2O6 and a molecular weight of 440.58 g/mol. Its IUPAC name is 2-imidazol-1-ylethyl hexadecanoate;oxalic acid.

Molecular Properties

Compound Name2-imidazol-1-ylethyl hexadecanoate;oxalic acid
PubChem CID86116323
Molecular FormulaC23H40N2O6
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Name2-imidazol-1-ylethyl hexadecanoate;oxalic acid
SMILESCCCCCCCCCCCCCCCC(=O)OCCn1ccnc1.O=C(O)C(=O)O
InChIInChI=1S/C21H38N2O2.C2H2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)25-19-18-23-17-16-22-20-23;3-1(4)2(5)6/h16-17,20H,2-15,18-19H2,1H3;(H,3,4)(H,5,6)
InChIKeyLKAORGSSDZDCRR-UHFFFAOYSA-N
XLogP5.06
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

propyl 8-imidazol-1-yloctanoate
CID 54366798
nonyl 8-(3-imidazol-1-ylpropylamino)octanoate
CID 177020233
carbonic acid;1-dodecylimidazole
CID 175596781
acetic acid;1-decylimidazole
CID 175546754
ethane;3-pentyloctyl 8-[heptyl(3-imidazol-1-ylpropyl)amino]octanoate
CID 178033511
7-[(8-heptoxy-8-oxooctyl)-(3-imidazol-1-ylpropyl)amino]heptyl 2-octyldecanoate
CID 169079667
7-[3-imidazol-1-ylpropyl-(8-nonoxy-8-oxooctyl)amino]heptyl 2-octyldecanoate
CID 167712122
1-nonylimidazole;hydrobromide
CID 175434544
3-pentyldecyl 6-hydroxy-7-[2-imidazol-1-ylethyl-[7-oxo-7-(3-pentyldecoxy)heptyl]amino]heptanoate
CID 176869635
1-imidazol-1-ylpropan-2-yl docosanoate
CID 69025225
2-(3,4-dihydroxypyrrol-1-yl)ethyl undecanoate
CID 123727008
ethyl 5-(3-imidazol-1-ylpropylsulfanyl)pentanoate
CID 154764766

Frequently Asked Questions

What is the IUPAC name of 2-imidazol-1-ylethyl hexadecanoate;oxalic acid?
The IUPAC name of 2-imidazol-1-ylethyl hexadecanoate;oxalic acid (CID 86116323) is 2-imidazol-1-ylethyl hexadecanoate;oxalic acid.
What is the SMILES notation for 2-imidazol-1-ylethyl hexadecanoate;oxalic acid?
The canonical SMILES for 2-imidazol-1-ylethyl hexadecanoate;oxalic acid is CCCCCCCCCCCCCCCC(=O)OCCn1ccnc1.O=C(O)C(=O)O.
What is the InChIKey of 2-imidazol-1-ylethyl hexadecanoate;oxalic acid?
The InChIKey is LKAORGSSDZDCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2.C2H2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-21(24)25-19-18-23-17-16-22-20-23;3-1(4)2(5)6/h16-17,20H,2-15,18-19H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 2-imidazol-1-ylethyl hexadecanoate;oxalic acid?
2-imidazol-1-ylethyl hexadecanoate;oxalic acid has a molecular weight of 440.58 g/mol, XLogP of 5.06, 17 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imidazol-1-ylethyl hexadecanoate;oxalic acid is sourced from PubChem (CID 86116323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).