2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane

C27H40O2 — CID 11234877

About 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane (PubChem CID 11234877) has the molecular formula C27H40O2 and a molecular weight of 396.62 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
• PubChem CID: 11234877
• Molecular Formula: C27H40O2
• Molecular Weight: 396.62 g/mol
• Exact Mass: 396.30
• IUPAC Name: 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane
• SMILES: C/C(=C\CC/C(C)=C/COCc1ccccc1)CC/C=C(\C)CCC1OC1(C)C
• InChI: InChI=1S/C27H40O2/c1-22(11-9-13-23(2)17-18-26-27(4,5)29-26)12-10-14-24(3)19-20-28-21-25-15-7-6-8-16-25/h6-8,12-13,15-16,19,26H,9-11,14,17-18,20-21H2,1-5H3/b22-12+,23-13+,24-19+
• InChIKey: DXSMADFLFLHJPO-YNGKQARASA-N
• XLogP: 7.56
• TPSA: 21.76 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.62
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane?

The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane (CID 11234877) is 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane.

What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane?

The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane is C/C(=C\CC/C(C)=C/COCc1ccccc1)CC/C=C(\C)CCC1OC1(C)C.

What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane?

The InChIKey is DXSMADFLFLHJPO-YNGKQARASA-N. The full InChI is InChI=1S/C27H40O2/c1-22(11-9-13-23(2)17-18-26-27(4,5)29-26)12-10-14-24(3)19-20-28-21-25-15-7-6-8-16-25/h6-8,12-13,15-16,19,26H,9-11,14,17-18,20-21H2,1-5H3/b22-12+,23-13+,24-19+.

What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane?

2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane has a molecular weight of 396.62 g/mol, XLogP of 7.56, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[(3E,7E,11E)-3,7,11-trimethyl-13-phenylmethoxytrideca-3,7,11-trienyl]oxirane is sourced from PubChem (CID 11234877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).