5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one

C22H34O3 — CID 90320411

About 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one

5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one (PubChem CID 90320411) has the molecular formula C22H34O3 and a molecular weight of 346.51 g/mol. Its IUPAC name is 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one.

Molecular Properties

• Compound Name: 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one
• PubChem CID: 90320411
• Molecular Formula: C22H34O3
• Molecular Weight: 346.51 g/mol
• Exact Mass: 346.25
• IUPAC Name: 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one
• SMILES: C=C1C(C)C2OC1(C)CC(C)C(C)C=C=C(C)C(CC)OC(=O)C2C
• InChI: InChI=1S/C22H34O3/c1-9-19-14(3)11-10-13(2)15(4)12-22(8)18(7)16(5)20(25-22)17(6)21(23)24-19/h10,13,15-17,19-20H,7,9,12H2,1-6,8H3
• InChIKey: VCYUUZJUYJKIGT-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	346.51
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one?

The IUPAC name of 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one (CID 90320411) is 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one.

What is the SMILES notation for 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one?

The canonical SMILES for 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one is C=C1C(C)C2OC1(C)CC(C)C(C)C=C=C(C)C(CC)OC(=O)C2C.

What is the InChIKey of 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one?

The InChIKey is VCYUUZJUYJKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34O3/c1-9-19-14(3)11-10-13(2)15(4)12-22(8)18(7)16(5)20(25-22)17(6)21(23)24-19/h10,13,15-17,19-20H,7,9,12H2,1-6,8H3.

What are the key properties of 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one?

5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one has a molecular weight of 346.51 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2,6,9,10,12,14-hexamethyl-13-methylidene-4,15-dioxabicyclo[10.2.1]pentadeca-6,7-dien-3-one is sourced from PubChem (CID 90320411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).