1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

C31H46O4 — CID 15521396

About 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one

1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (PubChem CID 15521396) has the molecular formula C31H46O4 and a molecular weight of 482.71 g/mol. Its IUPAC name is 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

Molecular Properties

• Compound Name: 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
• PubChem CID: 15521396
• Molecular Formula: C31H46O4
• Molecular Weight: 482.71 g/mol
• Exact Mass: 482.34
• IUPAC Name: 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one
• SMILES: CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1
• InChI: InChI=1S/C31H46O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18,27,32H,11-12,19-20H2,1-10H3
• InChIKey: PGTXTTWRGHGSMV-UHFFFAOYSA-N
• XLogP: 7.19
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.71
LogP ≤ 5	7.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?

The IUPAC name of 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one (CID 15521396) is 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one.

What is the SMILES notation for 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?

The canonical SMILES for 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is CCC(CC)(c1ccc(OCC(=O)C(C)(C)C)c(C)c1)c1ccc(OCC(O)C(C)(C)C)c(C)c1.

What is the InChIKey of 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?

The InChIKey is PGTXTTWRGHGSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46O4/c1-11-31(12-2,23-13-15-25(21(3)17-23)34-19-27(32)29(5,6)7)24-14-16-26(22(4)18-24)35-20-28(33)30(8,9)10/h13-18,27,32H,11-12,19-20H2,1-10H3.

What are the key properties of 1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one?

1-[4-[3-[4-(2-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one has a molecular weight of 482.71 g/mol, XLogP of 7.19, 10 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-hydroxy-3,3-dimethylbutoxy)-3-methylphenyl]pentan-3-yl]-2-methylphenoxy]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 15521396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).