4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol

C40H50O3 — CID 139711952

About 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol

4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol (PubChem CID 139711952) has the molecular formula C40H50O3 and a molecular weight of 578.84 g/mol. Its IUPAC name is 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol.

Molecular Properties

• Compound Name: 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
• PubChem CID: 139711952
• Molecular Formula: C40H50O3
• Molecular Weight: 578.84 g/mol
• Exact Mass: 578.38
• IUPAC Name: 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol
• SMILES: CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1O
• InChI: InChI=1S/C40H50O3/c1-31(2)15-12-16-32(3)17-13-18-33(4)19-14-20-34(5)25-26-37-27-39(42-29-35-21-8-6-9-22-35)40(28-38(37)41)43-30-36-23-10-7-11-24-36/h6-11,15,17,19,21-25,27-28,41H,12-14,16,18,20,26,29-30H2,1-5H3
• InChIKey: CGGLASFJGUDLOC-UHFFFAOYSA-N
• XLogP: 11.24
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.84
LogP ≤ 5	11.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol?

The IUPAC name of 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol (CID 139711952) is 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol.

What is the SMILES notation for 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol?

The canonical SMILES for 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol is CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCc1cc(OCc2ccccc2)c(OCc2ccccc2)cc1O.

What is the InChIKey of 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol?

The InChIKey is CGGLASFJGUDLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50O3/c1-31(2)15-12-16-32(3)17-13-18-33(4)19-14-20-34(5)25-26-37-27-39(42-29-35-21-8-6-9-22-35)40(28-38(37)41)43-30-36-23-10-7-11-24-36/h6-11,15,17,19,21-25,27-28,41H,12-14,16,18,20,26,29-30H2,1-5H3.

What are the key properties of 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol?

4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol has a molecular weight of 578.84 g/mol, XLogP of 11.24, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-bis(phenylmethoxy)-2-(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl)phenol is sourced from PubChem (CID 139711952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).