methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate

C14H22N2O2 — CID 54374083

IUPACmethyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate
SMILESCOC(=O)C=CC(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
InChIKeyUVGCRUDETLMZOD-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.81
Rot. Bonds7

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

methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate (PubChem CID 54374083) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate.

Molecular Properties

Compound Namemethyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate
PubChem CID54374083
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Namemethyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate
SMILESCOC(=O)C=CC(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
InChIKeyUVGCRUDETLMZOD-UHFFFAOYSA-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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Related Compounds

4-((+/-)-(1H-imidazol-1-yl)-(E)-methylretinoate
CID 10786043
8-Imidazol-1-yl-oct-2-enoic acid
CID 12870464
(E)-8-imidazol-1-yloct-2-enoic acid;hydrochloride
CID 12870465
(2E,4E)-8-imidazol-1-yl-8-methylnona-2,4-dienoic acid;hydrochloride
CID 12870483
(E)-8-imidazol-1-yl-4,4-dimethyloct-2-enoic acid;hydrochloride
CID 12870487
(R,2E,4E,6E,8E)-methyl 9-(3-(1H-imidazol-1-yl)-2,6,6-trimethylcyclohex-1-enyl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 44421467
Methyl 9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 72821183
8-Imidazol-1-yl-oct-2-enoic acid; hydrochloride
CID 12870462
8-Imidazol-1-yl-8-methyl-nona-2,4-dienoic acid; hydrochloride
CID 12870482
8-Imidazol-1-yl-4,4-dimethyl-oct-2-enoic acid; hydrochloride
CID 12870486
methyl (2Z,4E,6E,8E)-9-(3-imidazol-1-yl-2,6,6-trimethylcyclohexen-1-yl)-3,7-dimethylnona-2,4,6,8-tetraenoate
CID 11372428
methyl (Z)-8-imidazol-1-yloct-2-enoate
CID 12870420

Frequently Asked Questions

What is the IUPAC name of methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
The IUPAC name of methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate (CID 54374083) is methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate.
What is the SMILES notation for methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
The canonical SMILES for methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate is COC(=O)C=CC(C)(C)CCCCn1ccnc1.
What is the InChIKey of methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
The InChIKey is UVGCRUDETLMZOD-UHFFFAOYSA-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.
What are the key properties of methyl 8-imidazol-1-yl-4,4-dimethyloct-2-enoate?
methyl 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 8-imidazol-1-yl-4,4-dimethyloct-2-enoate is sourced from PubChem (CID 54374083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).