2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane

C24H40OS — CID 101117780

About 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane

2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane (PubChem CID 101117780) has the molecular formula C24H40OS and a molecular weight of 376.65 g/mol. Its IUPAC name is 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane.

Molecular Properties

• Compound Name: 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane
• PubChem CID: 101117780
• Molecular Formula: C24H40OS
• Molecular Weight: 376.65 g/mol
• Exact Mass: 376.28
• IUPAC Name: 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane
• SMILES: CS/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C
• InChI: InChI=1S/C24H40OS/c1-20(14-9-10-19-26-6)12-7-8-13-21(2)15-11-16-22(3)17-18-23-24(4,5)25-23/h10,12-13,16,19,23H,7-9,11,14-15,17-18H2,1-6H3/b19-10+,20-12+,21-13+,22-16+
• InChIKey: PEUHATCZOAPGLS-LKZFHFDOSA-N
• XLogP: 8.00
• TPSA: 12.53 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	376.65
LogP ≤ 5	8.00
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,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane?

The IUPAC name of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane (CID 101117780) is 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane.

What is the SMILES notation for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane?

The canonical SMILES for 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane is CS/C=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1(C)C.

What is the InChIKey of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane?

The InChIKey is PEUHATCZOAPGLS-LKZFHFDOSA-N. The full InChI is InChI=1S/C24H40OS/c1-20(14-9-10-19-26-6)12-7-8-13-21(2)15-11-16-22(3)17-18-23-24(4,5)25-23/h10,12-13,16,19,23H,7-9,11,14-15,17-18H2,1-6H3/b19-10+,20-12+,21-13+,22-16+.

What are the key properties of 2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane?

2,2-dimethyl-3-[(3E,7E,11E,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane has a molecular weight of 376.65 g/mol, XLogP of 8.00, 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,15E)-3,7,12-trimethyl-16-methylsulfanylhexadeca-3,7,11,15-tetraenyl]oxirane is sourced from PubChem (CID 101117780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).