1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate

C28H46O3 — CID 123176724

About 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate

1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate (PubChem CID 123176724) has the molecular formula C28H46O3 and a molecular weight of 430.67 g/mol. Its IUPAC name is 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate.

Molecular Properties

• Compound Name: 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
• PubChem CID: 123176724
• Molecular Formula: C28H46O3
• Molecular Weight: 430.67 g/mol
• Exact Mass: 430.34
• IUPAC Name: 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate
• SMILES: C=C(C=CC(=CC)OCC(=O)OC(C)C1C=CCCC1)C(CC(C)(C)C)C(C)(C)CC
• InChI: InChI=1S/C28H46O3/c1-10-24(30-20-26(29)31-22(4)23-15-13-12-14-16-23)18-17-21(3)25(19-27(5,6)7)28(8,9)11-2/h10,13,15,17-18,22-23,25H,3,11-12,14,16,19-20H2,1-2,4-9H3
• InChIKey: IKYOPFGABJVDNY-UHFFFAOYSA-N
• XLogP: 7.80
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.67
LogP ≤ 5	7.80
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate?

The IUPAC name of 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate (CID 123176724) is 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate.

What is the SMILES notation for 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate?

The canonical SMILES for 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate is C=C(C=CC(=CC)OCC(=O)OC(C)C1C=CCCC1)C(CC(C)(C)C)C(C)(C)CC.

What is the InChIKey of 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate?

The InChIKey is IKYOPFGABJVDNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O3/c1-10-24(30-20-26(29)31-22(4)23-15-13-12-14-16-23)18-17-21(3)25(19-27(5,6)7)28(8,9)11-2/h10,13,15,17-18,22-23,25H,3,11-12,14,16,19-20H2,1-2,4-9H3.

What are the key properties of 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate?

1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate has a molecular weight of 430.67 g/mol, XLogP of 7.80, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclohex-2-en-1-ylethyl 2-[7-(2,2-dimethylpropyl)-8,8-dimethyl-6-methylidenedeca-2,4-dien-3-yl]oxyacetate is sourced from PubChem (CID 123176724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).