1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene

C24H36O — CID 143583906

About 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene

1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene (PubChem CID 143583906) has the molecular formula C24H36O and a molecular weight of 340.55 g/mol. Its IUPAC name is 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene.

Molecular Properties

• Compound Name: 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
• PubChem CID: 143583906
• Molecular Formula: C24H36O
• Molecular Weight: 340.55 g/mol
• Exact Mass: 340.28
• IUPAC Name: 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene
• SMILES: C/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1
• InChI: InChI=1S/C24H36O/c1-11-17(2)13-12-14-18(3)19-15-20(23(4,5)6)22(25-10)21(16-19)24(7,8)9/h11-16H,1-10H3/b13-12+,17-11+,18-14+
• InChIKey: NFGDEWKZUNXKAG-FZYVWNESSA-N
• XLogP: 7.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	340.55
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?

The IUPAC name of 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene (CID 143583906) is 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene.

What is the SMILES notation for 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?

The canonical SMILES for 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene is C/C=C(C)/C=C/C=C(\C)c1cc(C(C)(C)C)c(OC)c(C(C)(C)C)c1.

What is the InChIKey of 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?

The InChIKey is NFGDEWKZUNXKAG-FZYVWNESSA-N. The full InChI is InChI=1S/C24H36O/c1-11-17(2)13-12-14-18(3)19-15-20(23(4,5)6)22(25-10)21(16-19)24(7,8)9/h11-16H,1-10H3/b13-12+,17-11+,18-14+.

What are the key properties of 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene?

1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene has a molecular weight of 340.55 g/mol, XLogP of 7.22, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-ditert-butyl-2-methoxy-5-[(2E,4E,6E)-6-methylocta-2,4,6-trien-2-yl]benzene is sourced from PubChem (CID 143583906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).