1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole

C16H30N2O2 — CID 101426270

IUPAC1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole
SMILESCCCCOCCC[C@@H](COCCCC)n1ccnc1
InChIInChI=1S/C16H30N2O2/c1-3-5-11-19-13-7-8-16(14-20-12-6-4-2)18-10-9-17-15-18/h9-10,15-16H,3-8,11-14H2,1-2H3/t16-/m0/s1
InChIKeyZTJZZKCIFQGVCB-INIZCTEOSA-N
MW282.43 g/mol
LogP3.84
Rot. Bonds13

About 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole

1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole (PubChem CID 101426270) has the molecular formula C16H30N2O2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole.

Molecular Properties

Compound Name1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole
PubChem CID101426270
Molecular FormulaC16H30N2O2
Molecular Weight282.43 g/mol
Exact Mass282.23
IUPAC Name1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole
SMILESCCCCOCCC[C@@H](COCCCC)n1ccnc1
InChIInChI=1S/C16H30N2O2/c1-3-5-11-19-13-7-8-16(14-20-12-6-4-2)18-10-9-17-15-18/h9-10,15-16H,3-8,11-14H2,1-2H3/t16-/m0/s1
InChIKeyZTJZZKCIFQGVCB-INIZCTEOSA-N
XLogP3.84
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.84
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-[(2S)-1,5-dibutoxypentan-2-yl]imidazole?
The IUPAC name of 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole (CID 101426270) is 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole.
What is the SMILES notation for 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole?
The canonical SMILES for 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole is CCCCOCCC[C@@H](COCCCC)n1ccnc1.
What is the InChIKey of 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole?
The InChIKey is ZTJZZKCIFQGVCB-INIZCTEOSA-N. The full InChI is InChI=1S/C16H30N2O2/c1-3-5-11-19-13-7-8-16(14-20-12-6-4-2)18-10-9-17-15-18/h9-10,15-16H,3-8,11-14H2,1-2H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole?
1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole has a molecular weight of 282.43 g/mol, XLogP of 3.84, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1,5-dibutoxypentan-2-yl]imidazole is sourced from PubChem (CID 101426270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).