pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate

C10H17N2O2+ — CID 58413704

IUPACpentan-3-yl 3-methylimidazol-3-ium-1-carboxylate
SMILESCCC(CC)OC(=O)n1cc[n+](C)c1
InChIInChI=1S/C10H17N2O2/c1-4-9(5-2)14-10(13)12-7-6-11(3)8-12/h6-9H,4-5H2,1-3H3/q+1
InChIKeyWEVMVJCHODRMDG-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.49
Rot. Bonds3

About pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate

pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate (PubChem CID 58413704) has the molecular formula C10H17N2O2+ and a molecular weight of 197.26 g/mol. Its IUPAC name is pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate.

Molecular Properties

Compound Namepentan-3-yl 3-methylimidazol-3-ium-1-carboxylate
PubChem CID58413704
Molecular FormulaC10H17N2O2+
Molecular Weight197.26 g/mol
Exact Mass197.13
IUPAC Namepentan-3-yl 3-methylimidazol-3-ium-1-carboxylate
SMILESCCC(CC)OC(=O)n1cc[n+](C)c1
InChIInChI=1S/C10H17N2O2/c1-4-9(5-2)14-10(13)12-7-6-11(3)8-12/h6-9H,4-5H2,1-3H3/q+1
InChIKeyWEVMVJCHODRMDG-UHFFFAOYSA-N
XLogP1.49
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate?
The IUPAC name of pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate (CID 58413704) is pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate.
What is the SMILES notation for pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate?
The canonical SMILES for pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate is CCC(CC)OC(=O)n1cc[n+](C)c1.
What is the InChIKey of pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate?
The InChIKey is WEVMVJCHODRMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N2O2/c1-4-9(5-2)14-10(13)12-7-6-11(3)8-12/h6-9H,4-5H2,1-3H3/q+1.
What are the key properties of pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate?
pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentan-3-yl 3-methylimidazol-3-ium-1-carboxylate is sourced from PubChem (CID 58413704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).