1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane

C30H50O — CID 177414573

About 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane

1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane (PubChem CID 177414573) has the molecular formula C30H50O and a molecular weight of 426.73 g/mol. Its IUPAC name is 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane.

Molecular Properties

• Compound Name: 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane
• PubChem CID: 177414573
• Molecular Formula: C30H50O
• Molecular Weight: 426.73 g/mol
• Exact Mass: 426.39
• IUPAC Name: 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1C2(C)CCC(O2)C1(C)C
• InChI: InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-27-29(6,7)28-21-22-30(27,8)31-28/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+
• InChIKey: PPGAPVZNBIQJRP-IEYWHCGYSA-N
• XLogP: 9.51
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.73
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane?

The IUPAC name of 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane (CID 177414573) is 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane.

What is the SMILES notation for 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane?

The canonical SMILES for 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1C2(C)CCC(O2)C1(C)C.

What is the InChIKey of 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane?

The InChIKey is PPGAPVZNBIQJRP-IEYWHCGYSA-N. The full InChI is InChI=1S/C30H50O/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-27-29(6,7)28-21-22-30(27,8)31-28/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+.

What are the key properties of 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane?

1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane has a molecular weight of 426.73 g/mol, XLogP of 9.51, 12 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,3-trimethyl-2-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]-7-oxabicyclo[2.2.1]heptane is sourced from PubChem (CID 177414573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).