[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate

C20H30N2O4 — CID 101178410

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate (PubChem CID 101178410) has the molecular formula C20H30N2O4 and a molecular weight of 362.47 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate
• PubChem CID: 101178410
• Molecular Formula: C20H30N2O4
• Molecular Weight: 362.47 g/mol
• Exact Mass: 362.22
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate
• SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=[N+]=[N-])C(=O)COC1C=CCCC1
• InChI: InChI=1S/C20H30N2O4/c1-13(2)16-10-9-14(3)11-18(16)26-20(24)19(22-21)17(23)12-25-15-7-5-4-6-8-15/h5,7,13-16,18H,4,6,8-12H2,1-3H3/t14-,15?,16+,18-/m1/s1
• InChIKey: DQXLFIXIZHGFAP-OJISTFMOSA-N
• XLogP: 3.36
• TPSA: 89.00 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	362.47
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate (CID 101178410) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate is CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)C(=[N+]=[N-])C(=O)COC1C=CCCC1.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate?

The InChIKey is DQXLFIXIZHGFAP-OJISTFMOSA-N. The full InChI is InChI=1S/C20H30N2O4/c1-13(2)16-10-9-14(3)11-18(16)26-20(24)19(22-21)17(23)12-25-15-7-5-4-6-8-15/h5,7,13-16,18H,4,6,8-12H2,1-3H3/t14-,15?,16+,18-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate has a molecular weight of 362.47 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 4-cyclohex-2-en-1-yloxy-2-diazo-3-oxobutanoate is sourced from PubChem (CID 101178410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).