2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate

C14H24N2O2 — CID 144617641

IUPAC2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate
SMILESCC(C)COC(=O)CCCCCCc1ncc[nH]1
InChIInChI=1S/C14H24N2O2/c1-12(2)11-18-14(17)8-6-4-3-5-7-13-15-9-10-16-13/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)
InChIKeyGHPMFDDSCOGXRM-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.10
Rot. Bonds9

About 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate

2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate (PubChem CID 144617641) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate.

Molecular Properties

Compound Name2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate
PubChem CID144617641
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Name2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate
SMILESCC(C)COC(=O)CCCCCCc1ncc[nH]1
InChIInChI=1S/C14H24N2O2/c1-12(2)11-18-14(17)8-6-4-3-5-7-13-15-9-10-16-13/h9-10,12H,3-8,11H2,1-2H3,(H,15,16)
InChIKeyGHPMFDDSCOGXRM-UHFFFAOYSA-N
XLogP3.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.10
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 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate?
The IUPAC name of 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate (CID 144617641) is 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate.
What is the SMILES notation for 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate?
The canonical SMILES for 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate is CC(C)COC(=O)CCCCCCc1ncc[nH]1.
What is the InChIKey of 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate?
The InChIKey is GHPMFDDSCOGXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-12(2)11-18-14(17)8-6-4-3-5-7-13-15-9-10-16-13/h9-10,12H,3-8,11H2,1-2H3,(H,15,16).
What are the key properties of 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate?
2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate has a molecular weight of 252.36 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 7-(1H-imidazol-2-yl)heptanoate is sourced from PubChem (CID 144617641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).