[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate

C24H34O3 — CID 10832983

About [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate (PubChem CID 10832983) has the molecular formula C24H34O3 and a molecular weight of 370.53 g/mol. Its IUPAC name is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate
• PubChem CID: 10832983
• Molecular Formula: C24H34O3
• Molecular Weight: 370.53 g/mol
• Exact Mass: 370.25
• IUPAC Name: [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate
• SMILES: CC(C)=C(OC/C=C/c1ccccc1)C(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C
• InChI: InChI=1S/C24H34O3/c1-17(2)21-14-13-19(5)16-22(21)27-24(25)23(18(3)4)26-15-9-12-20-10-7-6-8-11-20/h6-12,17,19,21-22H,13-16H2,1-5H3/b12-9+/t19-,21+,22-/m1/s1
• InChIKey: TXHKRQZYFFWRFC-UGVPMQKVSA-N
• XLogP: 6.01
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.53
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate?

The IUPAC name of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate (CID 10832983) is [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate.

What is the SMILES notation for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate?

The canonical SMILES for [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate is CC(C)=C(OC/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] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate?

The InChIKey is TXHKRQZYFFWRFC-UGVPMQKVSA-N. The full InChI is InChI=1S/C24H34O3/c1-17(2)21-14-13-19(5)16-22(21)27-24(25)23(18(3)4)26-15-9-12-20-10-7-6-8-11-20/h6-12,17,19,21-22H,13-16H2,1-5H3/b12-9+/t19-,21+,22-/m1/s1.

What are the key properties of [(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate?

[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate has a molecular weight of 370.53 g/mol, XLogP of 6.01, 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] 3-methyl-2-[(E)-3-phenylprop-2-enoxy]but-2-enoate is sourced from PubChem (CID 10832983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).