methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate

C14H22N2O2 — CID 20521646

IUPACmethyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)CCCCn1ccnc1
InChIInChI=1S/C14H22N2O2/c1-14(2,8-6-13(17)18-3)7-4-5-10-16-11-9-15-12-16/h6,8-9,11-12H,4-5,7,10H2,1-3H3/b8-6+
InChIKeyUVGCRUDETLMZOD-SOFGYWHQSA-N
MW250.34 g/mol
LogP2.81
Rot. Bonds7

About methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate

methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate (PubChem CID 20521646) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate.

Molecular Properties

Compound Namemethyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate
PubChem CID20521646
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate
SMILESCOC(=O)/C=C/C(C)(C)CCCCn1ccnc1
InChIInChI=1S/C14H22N2O2/c1-14(2,8-6-13(17)18-3)7-4-5-10-16-11-9-15-12-16/h6,8-9,11-12H,4-5,7,10H2,1-3H3/b8-6+
InChIKeyUVGCRUDETLMZOD-SOFGYWHQSA-N
XLogP2.81
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
The IUPAC name of methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate (CID 20521646) is methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate.
What is the SMILES notation for methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
The canonical SMILES for methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate is COC(=O)/C=C/C(C)(C)CCCCn1ccnc1.
What is the InChIKey of methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
The InChIKey is UVGCRUDETLMZOD-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-14(2,8-6-13(17)18-3)7-4-5-10-16-11-9-15-12-16/h6,8-9,11-12H,4-5,7,10H2,1-3H3/b8-6+.
What are the key properties of methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate has a molecular weight of 250.34 g/mol, XLogP of 2.81, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoate is sourced from PubChem (CID 20521646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).