3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene

C43H60O6 — CID 159281825

About 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene

3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene (PubChem CID 159281825) has the molecular formula C43H60O6 and a molecular weight of 672.95 g/mol. Its IUPAC name is 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene.

Molecular Properties

• Compound Name: 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
• PubChem CID: 159281825
• Molecular Formula: C43H60O6
• Molecular Weight: 672.95 g/mol
• Exact Mass: 672.44
• IUPAC Name: 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene
• SMILES: CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCOc2c(COC)cc(C)cc2COC)cc1.CCC(C)c1cccc(O)c1
• InChI: InChI=1S/C23H32O4.2C10H14O/c1-6-18(3)19-7-9-22(10-8-19)26-11-12-27-23-20(15-24-4)13-17(2)14-21(23)16-25-5;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3;2*4-8,11H,3H2,1-2H3
• InChIKey: KYZVWJALBUSZIZ-UHFFFAOYSA-N
• XLogP: 11.07
• TPSA: 77.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.95
LogP ≤ 5	11.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene?

The IUPAC name of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene (CID 159281825) is 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene.

What is the SMILES notation for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene?

The canonical SMILES for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene is CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OCCOc2c(COC)cc(C)cc2COC)cc1.CCC(C)c1cccc(O)c1.

What is the InChIKey of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene?

The InChIKey is KYZVWJALBUSZIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O4.2C10H14O/c1-6-18(3)19-7-9-22(10-8-19)26-11-12-27-23-20(15-24-4)13-17(2)14-21(23)16-25-5;1-3-8(2)9-4-6-10(11)7-5-9;1-3-8(2)9-5-4-6-10(11)7-9/h7-10,13-14,18H,6,11-12,15-16H2,1-5H3;2*4-8,11H,3H2,1-2H3.

What are the key properties of 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene?

3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene has a molecular weight of 672.95 g/mol, XLogP of 11.07, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-butan-2-ylphenol;4-butan-2-ylphenol;2-[2-(4-butan-2-ylphenoxy)ethoxy]-1,3-bis(methoxymethyl)-5-methylbenzene is sourced from PubChem (CID 159281825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).