1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

C28H46O5 — CID 123230072

About 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate

1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (PubChem CID 123230072) has the molecular formula C28H46O5 and a molecular weight of 462.67 g/mol. Its IUPAC name is 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
• PubChem CID: 123230072
• Molecular Formula: C28H46O5
• Molecular Weight: 462.67 g/mol
• Exact Mass: 462.33
• IUPAC Name: 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate
• SMILES: C=C(OC12CC3OC(=O)C(C1)C3C2)C(C)(C)CC.CCC1(OC(=O)C(C)(C)CC)CCCC1
• InChI: InChI=1S/C15H22O3.C13H24O2/c1-5-14(3,4)9(2)18-15-6-10-11(7-15)13(16)17-12(10)8-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h10-12H,2,5-8H2,1,3-4H3;5-10H2,1-4H3
• InChIKey: OKHLOVDEXIPMRM-UHFFFAOYSA-N
• XLogP: 6.74
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.67
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

The IUPAC name of 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate (CID 123230072) is 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate.

What is the SMILES notation for 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

The canonical SMILES for 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is C=C(OC12CC3OC(=O)C(C1)C3C2)C(C)(C)CC.CCC1(OC(=O)C(C)(C)CC)CCCC1.

What is the InChIKey of 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

The InChIKey is OKHLOVDEXIPMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22O3.C13H24O2/c1-5-14(3,4)9(2)18-15-6-10-11(7-15)13(16)17-12(10)8-15;1-5-12(3,4)11(14)15-13(6-2)9-7-8-10-13/h10-12H,2,5-8H2,1,3-4H3;5-10H2,1-4H3.

What are the key properties of 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate?

1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate has a molecular weight of 462.67 g/mol, XLogP of 6.74, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3,3-dimethylpent-1-en-2-yloxy)-4-oxatricyclo[4.2.1.03,7]nonan-5-one;(1-ethylcyclopentyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 123230072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).