[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate

C17H32N2O2 — CID 118496697

IUPAC[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate
SMILESCCCCCCCC(=O)OC1N(C(C)C)C=CN1C(C)C
InChIInChI=1S/C17H32N2O2/c1-6-7-8-9-10-11-16(20)21-17-18(14(2)3)12-13-19(17)15(4)5/h12-15,17H,6-11H2,1-5H3
InChIKeyMAXFGHSAXLHXJR-UHFFFAOYSA-N
MW296.45 g/mol
LogP4.08
Rot. Bonds9

About [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate

[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate (PubChem CID 118496697) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate.

Molecular Properties

Compound Name[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate
PubChem CID118496697
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Name[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate
SMILESCCCCCCCC(=O)OC1N(C(C)C)C=CN1C(C)C
InChIInChI=1S/C17H32N2O2/c1-6-7-8-9-10-11-16(20)21-17-18(14(2)3)12-13-19(17)15(4)5/h12-15,17H,6-11H2,1-5H3
InChIKeyMAXFGHSAXLHXJR-UHFFFAOYSA-N
XLogP4.08
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate?
The IUPAC name of [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate (CID 118496697) is [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate.
What is the SMILES notation for [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate?
The canonical SMILES for [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate is CCCCCCCC(=O)OC1N(C(C)C)C=CN1C(C)C.
What is the InChIKey of [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate?
The InChIKey is MAXFGHSAXLHXJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-6-7-8-9-10-11-16(20)21-17-18(14(2)3)12-13-19(17)15(4)5/h12-15,17H,6-11H2,1-5H3.
What are the key properties of [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate?
[1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate has a molecular weight of 296.45 g/mol, XLogP of 4.08, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1,3-di(propan-2-yl)-2H-imidazol-2-yl] octanoate is sourced from PubChem (CID 118496697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).