2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane

C30H50O2 — CID 87695084

About 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane

2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane (PubChem CID 87695084) has the molecular formula C30H50O2 and a molecular weight of 442.73 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane
• PubChem CID: 87695084
• Molecular Formula: C30H50O2
• Molecular Weight: 442.73 g/mol
• Exact Mass: 442.38
• IUPAC Name: 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1OC1(C)CCC1OC1(C)C
• InChI: InChI=1S/C30H50O2/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-28-30(8,32-28)22-21-27-29(6,7)31-27/h13-15,18,27-28H,9-12,16-17,19-22H2,1-8H3/b24-14+,25-18+,26-15+
• InChIKey: BKFGQWBGDSLFQW-IEYWHCGYSA-N
• XLogP: 9.03
• TPSA: 25.06 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.73
LogP ≤ 5	9.03
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-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?

The IUPAC name of 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane (CID 87695084) is 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane.

What is the SMILES notation for 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?

The canonical SMILES for 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CCC1OC1(C)CCC1OC1(C)C.

What is the InChIKey of 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?

The InChIKey is BKFGQWBGDSLFQW-IEYWHCGYSA-N. The full InChI is InChI=1S/C30H50O2/c1-23(2)13-11-16-25(4)18-12-17-24(3)14-9-10-15-26(5)19-20-28-30(8,32-28)22-21-27-29(6,7)31-27/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 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane?

2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane has a molecular weight of 442.73 g/mol, XLogP of 9.03, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethyl-3-[2-[2-methyl-3-[(3E,7E,11E)-3,8,12,16-tetramethylheptadeca-3,7,11,15-tetraenyl]oxiran-2-yl]ethyl]oxirane is sourced from PubChem (CID 87695084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).