[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate

C23H32O3 — CID 7159464

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate (PubChem CID 7159464) has the molecular formula C23H32O3 and a molecular weight of 356.51 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate
• PubChem CID: 7159464
• Molecular Formula: C23H32O3
• Molecular Weight: 356.51 g/mol
• Exact Mass: 356.24
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate
• SMILES: CC[C@H](C(=O)/C=C/c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C23H32O3/c1-5-19(21(24)14-12-18-9-7-6-8-10-18)23(25)26-22-15-17(4)11-13-20(22)16(2)3/h6-10,12,14,16-17,19-20,22H,5,11,13,15H2,1-4H3/b14-12+/t17-,19-,20+,22-/m1/s1
• InChIKey: MDGSZSJIRYOQHA-QRTPBVGMSA-N
• XLogP: 5.30
• TPSA: 43.37 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	356.51
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate (CID 7159464) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate is CC[C@H](C(=O)/C=C/c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C.

What is the InChIKey of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate?

The InChIKey is MDGSZSJIRYOQHA-QRTPBVGMSA-N. The full InChI is InChI=1S/C23H32O3/c1-5-19(21(24)14-12-18-9-7-6-8-10-18)23(25)26-22-15-17(4)11-13-20(22)16(2)3/h6-10,12,14,16-17,19-20,22H,5,11,13,15H2,1-4H3/b14-12+/t17-,19-,20+,22-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate has a molecular weight of 356.51 g/mol, XLogP of 5.30, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (E,2R)-2-ethyl-3-oxo-5-phenylpent-4-enoate is sourced from PubChem (CID 7159464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).