2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate

C14H20N2O2 — CID 144745781

IUPAC2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate
SMILESCC1=CCC(C(C)(C)OC(=O)n2ccnc2)CC1
InChIInChI=1S/C14H20N2O2/c1-11-4-6-12(7-5-11)14(2,3)18-13(17)16-9-8-15-10-16/h4,8-10,12H,5-7H2,1-3H3
InChIKeyAIWBXLRTHKXMAP-UHFFFAOYSA-N
MW248.33 g/mol
LogP3.39
Rot. Bonds2

About 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate

2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate (PubChem CID 144745781) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate
PubChem CID144745781
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate
SMILESCC1=CCC(C(C)(C)OC(=O)n2ccnc2)CC1
InChIInChI=1S/C14H20N2O2/c1-11-4-6-12(7-5-11)14(2,3)18-13(17)16-9-8-15-10-16/h4,8-10,12H,5-7H2,1-3H3
InChIKeyAIWBXLRTHKXMAP-UHFFFAOYSA-N
XLogP3.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 53.39
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-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate (CID 144745781) is 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate is CC1=CCC(C(C)(C)OC(=O)n2ccnc2)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate?
The InChIKey is AIWBXLRTHKXMAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-11-4-6-12(7-5-11)14(2,3)18-13(17)16-9-8-15-10-16/h4,8-10,12H,5-7H2,1-3H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate?
2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 3.39, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propan-2-yl imidazole-1-carboxylate is sourced from PubChem (CID 144745781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).