1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol

C32H44O4 — CID 69335731

About 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol

1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol (PubChem CID 69335731) has the molecular formula C32H44O4 and a molecular weight of 492.70 g/mol. Its IUPAC name is 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol.

Molecular Properties

• Compound Name: 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol
• PubChem CID: 69335731
• Molecular Formula: C32H44O4
• Molecular Weight: 492.70 g/mol
• Exact Mass: 492.32
• IUPAC Name: 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol
• SMILES: CCC(CC)(c1ccc(C#CC(O)C(C)(C)C)c(C)c1)c1ccc(OCC2COC(C)(C)O2)c(C)c1
• InChI: InChI=1S/C32H44O4/c1-10-32(11-2,25-14-12-24(22(3)18-25)13-17-29(33)30(5,6)7)26-15-16-28(23(4)19-26)34-20-27-21-35-31(8,9)36-27/h12,14-16,18-19,27,29,33H,10-11,20-21H2,1-9H3
• InChIKey: NDKTVZZAEOWLDL-UHFFFAOYSA-N
• XLogP: 6.70
• TPSA: 47.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.70
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol?

The IUPAC name of 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol (CID 69335731) is 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol.

What is the SMILES notation for 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol?

The canonical SMILES for 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol is CCC(CC)(c1ccc(C#CC(O)C(C)(C)C)c(C)c1)c1ccc(OCC2COC(C)(C)O2)c(C)c1.

What is the InChIKey of 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol?

The InChIKey is NDKTVZZAEOWLDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44O4/c1-10-32(11-2,25-14-12-24(22(3)18-25)13-17-29(33)30(5,6)7)26-15-16-28(23(4)19-26)34-20-27-21-35-31(8,9)36-27/h12,14-16,18-19,27,29,33H,10-11,20-21H2,1-9H3.

What are the key properties of 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol?

1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol has a molecular weight of 492.70 g/mol, XLogP of 6.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-3-methylphenyl]pentan-3-yl]-2-methylphenyl]-4,4-dimethylpent-1-yn-3-ol is sourced from PubChem (CID 69335731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).