4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene

C43H60O3 — CID 162258185

About 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene (PubChem CID 162258185) has the molecular formula C43H60O3 and a molecular weight of 624.95 g/mol. Its IUPAC name is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene
• PubChem CID: 162258185
• Molecular Formula: C43H60O3
• Molecular Weight: 624.95 g/mol
• Exact Mass: 624.45
• IUPAC Name: 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene
• SMILES: CC1Cc2ccccc2C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1
• InChI: InChI=1S/C22H32O2.C11H14.C10H14O/c1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3
• InChIKey: ZYWKAJNPKFMKTA-UHFFFAOYSA-N
• XLogP: 11.65
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.95
LogP ≤ 5	11.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene?

The IUPAC name of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene (CID 162258185) is 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene.

What is the SMILES notation for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene?

The canonical SMILES for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene is CC1Cc2ccccc2C1C.CCC(C)c1ccc(O)cc1.CCC(C)c1ccc(OC(C)OC2CC3CC2C2CCCC32)cc1.

What is the InChIKey of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene?

The InChIKey is ZYWKAJNPKFMKTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O2.C11H14.C10H14O/c1-4-14(2)16-8-10-18(11-9-16)23-15(3)24-22-13-17-12-21(22)20-7-5-6-19(17)20;1-8-7-10-5-3-4-6-11(10)9(8)2;1-3-8(2)9-4-6-10(11)7-5-9/h8-11,14-15,17,19-22H,4-7,12-13H2,1-3H3;3-6,8-9H,7H2,1-2H3;4-8,11H,3H2,1-2H3.

What are the key properties of 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene?

4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene has a molecular weight of 624.95 g/mol, XLogP of 11.65, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-butan-2-ylphenol;8-[1-(4-butan-2-ylphenoxy)ethoxy]tricyclo[5.2.1.02,6]decane;1,2-dimethyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 162258185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).