[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate

C14H18N2O2 — CID 146407851

IUPAC[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)n1ccnc1
InChIInChI=1S/C14H18N2O2/c1-10(2)12-5-4-11(3)8-13(12)18-14(17)16-7-6-15-9-16/h6-9,12-13H,1,4-5H2,2-3H3/t12-,13+/m0/s1
InChIKeyWJUXRFGYYKOOQA-QWHCGFSZSA-N
MW246.31 g/mol
LogP3.17
Rot. Bonds2

About [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate

[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate (PubChem CID 146407851) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate.

Molecular Properties

Compound Name[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate
PubChem CID146407851
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate
SMILESC=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)n1ccnc1
InChIInChI=1S/C14H18N2O2/c1-10(2)12-5-4-11(3)8-13(12)18-14(17)16-7-6-15-9-16/h6-9,12-13H,1,4-5H2,2-3H3/t12-,13+/m0/s1
InChIKeyWJUXRFGYYKOOQA-QWHCGFSZSA-N
XLogP3.17
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.17
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 [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate?
The IUPAC name of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate (CID 146407851) is [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate.
What is the SMILES notation for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate?
The canonical SMILES for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate is C=C(C)[C@@H]1CCC(C)=C[C@H]1OC(=O)n1ccnc1.
What is the InChIKey of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate?
The InChIKey is WJUXRFGYYKOOQA-QWHCGFSZSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-10(2)12-5-4-11(3)8-13(12)18-14(17)16-7-6-15-9-16/h6-9,12-13H,1,4-5H2,2-3H3/t12-,13+/m0/s1.
What are the key properties of [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate?
[(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate has a molecular weight of 246.31 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,6S)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl] imidazole-1-carboxylate is sourced from PubChem (CID 146407851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).