1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

C27H44O2 — CID 123633682

About 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene

1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (PubChem CID 123633682) has the molecular formula C27H44O2 and a molecular weight of 400.65 g/mol. Its IUPAC name is 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.

Molecular Properties

• Compound Name: 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
• PubChem CID: 123633682
• Molecular Formula: C27H44O2
• Molecular Weight: 400.65 g/mol
• Exact Mass: 400.33
• IUPAC Name: 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene
• SMILES: C=CC(=C)COC(CC(C)(C)C)Oc1ccc(C(CC(C)(C)C)C(C)(C)C)cc1
• InChI: InChI=1S/C27H44O2/c1-12-20(2)19-28-24(18-26(6,7)8)29-22-15-13-21(14-16-22)23(27(9,10)11)17-25(3,4)5/h12-16,23-24H,1-2,17-19H2,3-11H3
• InChIKey: PLLZAJVFFDUFDH-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 18.46 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	400.65
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?

The IUPAC name of 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene (CID 123633682) is 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene.

What is the SMILES notation for 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?

The canonical SMILES for 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is C=CC(=C)COC(CC(C)(C)C)Oc1ccc(C(CC(C)(C)C)C(C)(C)C)cc1.

What is the InChIKey of 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?

The InChIKey is PLLZAJVFFDUFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44O2/c1-12-20(2)19-28-24(18-26(6,7)8)29-22-15-13-21(14-16-22)23(27(9,10)11)17-25(3,4)5/h12-16,23-24H,1-2,17-19H2,3-11H3.

What are the key properties of 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene?

1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene has a molecular weight of 400.65 g/mol, XLogP of 8.15, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3,3-dimethyl-1-(2-methylidenebut-3-enoxy)butoxy]-4-(2,2,5,5-tetramethylhexan-3-yl)benzene is sourced from PubChem (CID 123633682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).