2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol

C₁₃H₂₂O — CID 77391294

About 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol

2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol (PubChem CID 77391294) has the molecular formula C₁₃H₂₂O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol.

Molecular Properties

• Compound Name: 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
• PubChem CID: 77391294
• Molecular Formula: C₁₃H₂₂O
• Molecular Weight: 194.32 g/mol
• Exact Mass: 194.17
• IUPAC Name: 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol
• SMILES: CC(=CO)CCC1CC=C(C)C1(C)C
• InChI: InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9,12,14H,5,7-8H2,1-4H3
• InChIKey: DRSYTGFCJXJHCB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 20.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	194.32
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?

The IUPAC name of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol (CID 77391294) is 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol.

What is the SMILES notation for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?

The canonical SMILES for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol is CC(=CO)CCC1CC=C(C)C1(C)C.

What is the InChIKey of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?

The InChIKey is DRSYTGFCJXJHCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,9,12,14H,5,7-8H2,1-4H3.

What are the key properties of 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol?

2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol has a molecular weight of 194.32 g/mol, XLogP of 4.22, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-1-en-1-ol is sourced from PubChem (CID 77391294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 77391294 — identifiers, structure, computed properties (public domain)

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