[(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate

C27H42O4 — CID 135073368

About [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate

[(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate (PubChem CID 135073368) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate.

Molecular Properties

• Compound Name: [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate
• PubChem CID: 135073368
• Molecular Formula: C27H42O4
• Molecular Weight: 430.63 g/mol
• Exact Mass: 430.31
• IUPAC Name: [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate
• SMILES: CC(=O)OC/C=C(\C)CC/C=C(\C)C(=O)C/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
• InChI: InChI=1S/C27H42O4/c1-20(10-8-11-21(2)15-17-26-27(6,7)31-26)14-16-25(29)23(4)13-9-12-22(3)18-19-30-24(5)28/h11,13-14,18,26H,8-10,12,15-17,19H2,1-7H3/b20-14+,21-11+,22-18+,23-13+
• InChIKey: SIRNSTMKRAIVQA-XCVQVYSTSA-N
• XLogP: 6.81
• TPSA: 55.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	430.63
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate?

The IUPAC name of [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate (CID 135073368) is [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate.

What is the SMILES notation for [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate?

The canonical SMILES for [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate is CC(=O)OC/C=C(\C)CC/C=C(\C)C(=O)C/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.

What is the InChIKey of [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate?

The InChIKey is SIRNSTMKRAIVQA-XCVQVYSTSA-N. The full InChI is InChI=1S/C27H42O4/c1-20(10-8-11-21(2)15-17-26-27(6,7)31-26)14-16-25(29)23(4)13-9-12-22(3)18-19-30-24(5)28/h11,13-14,18,26H,8-10,12,15-17,19H2,1-7H3/b20-14+,21-11+,22-18+,23-13+.

What are the key properties of [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate?

[(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate has a molecular weight of 430.63 g/mol, XLogP of 6.81, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2E,6E,10E,14E)-17-(3,3-dimethyloxiran-2-yl)-3,7,11,15-tetramethyl-8-oxoheptadeca-2,6,10,14-tetraenyl] acetate is sourced from PubChem (CID 135073368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).