tert-butyl 7-(1H-imidazol-2-yl)heptanoate

C14H24N2O2 — CID 130373685

IUPACtert-butyl 7-(1H-imidazol-2-yl)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCc1ncc[nH]1
InChIInChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)9-7-5-4-6-8-12-15-10-11-16-12/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyDIPXAJPZMWMBED-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.24
Rot. Bonds7

About tert-butyl 7-(1H-imidazol-2-yl)heptanoate

tert-butyl 7-(1H-imidazol-2-yl)heptanoate (PubChem CID 130373685) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl 7-(1H-imidazol-2-yl)heptanoate.

Molecular Properties

Compound Nametert-butyl 7-(1H-imidazol-2-yl)heptanoate
PubChem CID130373685
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl 7-(1H-imidazol-2-yl)heptanoate
SMILESCC(C)(C)OC(=O)CCCCCCc1ncc[nH]1
InChIInChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)9-7-5-4-6-8-12-15-10-11-16-12/h10-11H,4-9H2,1-3H3,(H,15,16)
InChIKeyDIPXAJPZMWMBED-UHFFFAOYSA-N
XLogP3.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl 7-(1H-imidazol-2-yl)heptanoate?
The IUPAC name of tert-butyl 7-(1H-imidazol-2-yl)heptanoate (CID 130373685) is tert-butyl 7-(1H-imidazol-2-yl)heptanoate.
What is the SMILES notation for tert-butyl 7-(1H-imidazol-2-yl)heptanoate?
The canonical SMILES for tert-butyl 7-(1H-imidazol-2-yl)heptanoate is CC(C)(C)OC(=O)CCCCCCc1ncc[nH]1.
What is the InChIKey of tert-butyl 7-(1H-imidazol-2-yl)heptanoate?
The InChIKey is DIPXAJPZMWMBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2,3)18-13(17)9-7-5-4-6-8-12-15-10-11-16-12/h10-11H,4-9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl 7-(1H-imidazol-2-yl)heptanoate?
tert-butyl 7-(1H-imidazol-2-yl)heptanoate has a molecular weight of 252.36 g/mol, XLogP of 3.24, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(1H-imidazol-2-yl)heptanoate is sourced from PubChem (CID 130373685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).