2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

C29H48O — CID 173481188

About 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane

2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane (PubChem CID 173481188) has the molecular formula C29H48O and a molecular weight of 412.70 g/mol. Its IUPAC name is 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane.

Molecular Properties

• Compound Name: 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
• PubChem CID: 173481188
• Molecular Formula: C29H48O
• Molecular Weight: 412.70 g/mol
• Exact Mass: 412.37
• IUPAC Name: 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1C
• InChI: InChI=1S/C29H48O/c1-23(2)13-10-16-26(5)19-11-17-24(3)14-8-9-15-25(4)18-12-20-27(6)21-22-29-28(7)30-29/h13-15,19-20,28-29H,8-12,16-18,21-22H2,1-7H3/b24-14+,25-15+,26-19+,27-20+
• InChIKey: FIPPQDJFKHUWIS-OGDZRKEVSA-N
• XLogP: 9.43
• TPSA: 12.53 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 15
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.70
LogP ≤ 5	9.43
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?

The IUPAC name of 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane (CID 173481188) is 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane.

What is the SMILES notation for 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?

The canonical SMILES for 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane is CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC1OC1C.

What is the InChIKey of 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?

The InChIKey is FIPPQDJFKHUWIS-OGDZRKEVSA-N. The full InChI is InChI=1S/C29H48O/c1-23(2)13-10-16-26(5)19-11-17-24(3)14-8-9-15-25(4)18-12-20-27(6)21-22-29-28(7)30-29/h13-15,19-20,28-29H,8-12,16-18,21-22H2,1-7H3/b24-14+,25-15+,26-19+,27-20+.

What are the key properties of 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane?

2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane has a molecular weight of 412.70 g/mol, XLogP of 9.43, 15 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[(3E,7E,11E,15E)-3,7,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]oxirane is sourced from PubChem (CID 173481188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).