2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate

C12H18N2O2 — CID 130250295

IUPAC2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate
SMILESC=CC(C)CC(C)(C)OC(=O)n1ccnc1
InChIInChI=1S/C12H18N2O2/c1-5-10(2)8-12(3,4)16-11(15)14-7-6-13-9-14/h5-7,9-10H,1,8H2,2-4H3
InChIKeyNMEQTFUVFKJAKE-UHFFFAOYSA-N
MW222.29 g/mol
LogP2.86
Rot. Bonds4

About 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate

2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate (PubChem CID 130250295) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate.

Molecular Properties

Compound Name2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate
PubChem CID130250295
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate
SMILESC=CC(C)CC(C)(C)OC(=O)n1ccnc1
InChIInChI=1S/C12H18N2O2/c1-5-10(2)8-12(3,4)16-11(15)14-7-6-13-9-14/h5-7,9-10H,1,8H2,2-4H3
InChIKeyNMEQTFUVFKJAKE-UHFFFAOYSA-N
XLogP2.86
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate?
The IUPAC name of 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate (CID 130250295) is 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate.
What is the SMILES notation for 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate?
The canonical SMILES for 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate is C=CC(C)CC(C)(C)OC(=O)n1ccnc1.
What is the InChIKey of 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate?
The InChIKey is NMEQTFUVFKJAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c1-5-10(2)8-12(3,4)16-11(15)14-7-6-13-9-14/h5-7,9-10H,1,8H2,2-4H3.
What are the key properties of 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate?
2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate has a molecular weight of 222.29 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylhex-5-en-2-yl imidazole-1-carboxylate is sourced from PubChem (CID 130250295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).