propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate

C14H24N2O2 — CID 54357517

IUPACpropan-2-yl 7-(2-methylimidazol-1-yl)heptanoate
SMILESCc1nccn1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H24N2O2/c1-12(2)18-14(17)8-6-4-5-7-10-16-11-9-15-13(16)3/h9,11-12H,4-8,10H2,1-3H3
InChIKeyLNPOYNRQOYEJFI-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.09
Rot. Bonds8

About propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate

propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate (PubChem CID 54357517) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate.

Molecular Properties

Compound Namepropan-2-yl 7-(2-methylimidazol-1-yl)heptanoate
PubChem CID54357517
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Namepropan-2-yl 7-(2-methylimidazol-1-yl)heptanoate
SMILESCc1nccn1CCCCCCC(=O)OC(C)C
InChIInChI=1S/C14H24N2O2/c1-12(2)18-14(17)8-6-4-5-7-10-16-11-9-15-13(16)3/h9,11-12H,4-8,10H2,1-3H3
InChIKeyLNPOYNRQOYEJFI-UHFFFAOYSA-N
XLogP3.09
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.09
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 propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate?
The IUPAC name of propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate (CID 54357517) is propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate.
What is the SMILES notation for propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate?
The canonical SMILES for propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate is Cc1nccn1CCCCCCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate?
The InChIKey is LNPOYNRQOYEJFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-12(2)18-14(17)8-6-4-5-7-10-16-11-9-15-13(16)3/h9,11-12H,4-8,10H2,1-3H3.
What are the key properties of propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate?
propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate has a molecular weight of 252.36 g/mol, XLogP of 3.09, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 7-(2-methylimidazol-1-yl)heptanoate is sourced from PubChem (CID 54357517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).