ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate

C15H26N2O3 — CID 14888740

IUPACethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate
SMILESCCCCCCC(C(C)O)n1cnc(C(=O)OCC)c1
InChIInChI=1S/C15H26N2O3/c1-4-6-7-8-9-14(12(3)18)17-10-13(16-11-17)15(19)20-5-2/h10-12,14,18H,4-9H2,1-3H3
InChIKeyBUIINKWOKBENCT-UHFFFAOYSA-N
MW282.38 g/mol
LogP2.95
Rot. Bonds9

About ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate

ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate (PubChem CID 14888740) has the molecular formula C15H26N2O3 and a molecular weight of 282.38 g/mol. Its IUPAC name is ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate
PubChem CID14888740
Molecular FormulaC15H26N2O3
Molecular Weight282.38 g/mol
Exact Mass282.19
IUPAC Nameethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate
SMILESCCCCCCC(C(C)O)n1cnc(C(=O)OCC)c1
InChIInChI=1S/C15H26N2O3/c1-4-6-7-8-9-14(12(3)18)17-10-13(16-11-17)15(19)20-5-2/h10-12,14,18H,4-9H2,1-3H3
InChIKeyBUIINKWOKBENCT-UHFFFAOYSA-N
XLogP2.95
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate (CID 14888740) is ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate is CCCCCCC(C(C)O)n1cnc(C(=O)OCC)c1.
What is the InChIKey of ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate?
The InChIKey is BUIINKWOKBENCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3/c1-4-6-7-8-9-14(12(3)18)17-10-13(16-11-17)15(19)20-5-2/h10-12,14,18H,4-9H2,1-3H3.
What are the key properties of ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate?
ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate has a molecular weight of 282.38 g/mol, XLogP of 2.95, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-hydroxynonan-3-yl)imidazole-4-carboxylate is sourced from PubChem (CID 14888740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).