[(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C25H40O4 — CID 98136780

About [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

[(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 98136780) has the molecular formula C25H40O4 and a molecular weight of 404.59 g/mol. Its IUPAC name is [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
• PubChem CID: 98136780
• Molecular Formula: C25H40O4
• Molecular Weight: 404.59 g/mol
• Exact Mass: 404.29
• IUPAC Name: [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)O[C@]1(C#CC(C)(C)OOC(C)(C)CCC)C[C@@H]2CC[C@]1(C)C2(C)C
• InChI: InChI=1S/C25H40O4/c1-11-13-21(4,5)28-29-22(6,7)15-16-25(27-20(26)18(2)3)17-19-12-14-24(25,10)23(19,8)9/h19H,2,11-14,17H2,1,3-10H3/t19-,24+,25+/m0/s1
• InChIKey: LTVYYZVESNBABP-QTLGCAHFSA-N
• XLogP: 6.00
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.59
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The IUPAC name of [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 98136780) is [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

What is the SMILES notation for [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The canonical SMILES for [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@]1(C#CC(C)(C)OOC(C)(C)CCC)C[C@@H]2CC[C@]1(C)C2(C)C.

What is the InChIKey of [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

The InChIKey is LTVYYZVESNBABP-QTLGCAHFSA-N. The full InChI is InChI=1S/C25H40O4/c1-11-13-21(4,5)28-29-22(6,7)15-16-25(27-20(26)18(2)3)17-19-12-14-24(25,10)23(19,8)9/h19H,2,11-14,17H2,1,3-10H3/t19-,24+,25+/m0/s1.

What are the key properties of [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?

[(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 404.59 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2S,4S)-1,7,7-trimethyl-2-[3-methyl-3-(2-methylpentan-2-ylperoxy)but-1-ynyl]-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 98136780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).