ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate

C26H42O3 — CID 15346606

About ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate

ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate (PubChem CID 15346606) has the molecular formula C26H42O3 and a molecular weight of 402.62 g/mol. Its IUPAC name is ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate.

Molecular Properties

• Compound Name: ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate
• PubChem CID: 15346606
• Molecular Formula: C26H42O3
• Molecular Weight: 402.62 g/mol
• Exact Mass: 402.31
• IUPAC Name: ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate
• SMILES: C=C(C(=O)OCC)C1CCC(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1
• InChI: InChI=1S/C26H42O3/c1-7-28-26(27)23(6)25-18-17-24(19-29-25)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,24-25H,6-10,12,14,16-19H2,1-5H3/b21-13+,22-15+
• InChIKey: IDVVGYJYSFTPRP-NTZRDTQNSA-N
• XLogP: 7.10
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.62
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate?

The IUPAC name of ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate (CID 15346606) is ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate.

What is the SMILES notation for ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate?

The canonical SMILES for ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate is C=C(C(=O)OCC)C1CCC(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)CO1.

What is the InChIKey of ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate?

The InChIKey is IDVVGYJYSFTPRP-NTZRDTQNSA-N. The full InChI is InChI=1S/C26H42O3/c1-7-28-26(27)23(6)25-18-17-24(19-29-25)16-10-15-22(5)14-9-13-21(4)12-8-11-20(2)3/h11,13,15,24-25H,6-10,12,14,16-19H2,1-5H3/b21-13+,22-15+.

What are the key properties of ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate?

ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate has a molecular weight of 402.62 g/mol, XLogP of 7.10, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]oxan-2-yl]prop-2-enoate is sourced from PubChem (CID 15346606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).