[7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate

C14H22N2O3 — CID 10801720

IUPAC[7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate
SMILESCC(=O)OCCCCCCC(=O)c1cn(C)c(C)n1
InChIInChI=1S/C14H22N2O3/c1-11-15-13(10-16(11)3)14(18)8-6-4-5-7-9-19-12(2)17/h10H,4-9H2,1-3H3
InChIKeyXVNQDRMGXNWIJL-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.42
Rot. Bonds8

About [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate

[7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate (PubChem CID 10801720) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate.

Molecular Properties

Compound Name[7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate
PubChem CID10801720
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name[7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate
SMILESCC(=O)OCCCCCCC(=O)c1cn(C)c(C)n1
InChIInChI=1S/C14H22N2O3/c1-11-15-13(10-16(11)3)14(18)8-6-4-5-7-9-19-12(2)17/h10H,4-9H2,1-3H3
InChIKeyXVNQDRMGXNWIJL-UHFFFAOYSA-N
XLogP2.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate?
The IUPAC name of [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate (CID 10801720) is [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate.
What is the SMILES notation for [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate?
The canonical SMILES for [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate is CC(=O)OCCCCCCC(=O)c1cn(C)c(C)n1.
What is the InChIKey of [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate?
The InChIKey is XVNQDRMGXNWIJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11-15-13(10-16(11)3)14(18)8-6-4-5-7-9-19-12(2)17/h10H,4-9H2,1-3H3.
What are the key properties of [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate?
[7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate has a molecular weight of 266.34 g/mol, XLogP of 2.42, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(1,2-dimethylimidazol-4-yl)-7-oxoheptyl] acetate is sourced from PubChem (CID 10801720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).