2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate

C48H79O10P — CID 53234757

About 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate

2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate (PubChem CID 53234757) has the molecular formula C48H79O10P and a molecular weight of 847.12 g/mol. Its IUPAC name is 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate.

Molecular Properties

• Compound Name: 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate
• PubChem CID: 53234757
• Molecular Formula: C48H79O10P
• Molecular Weight: 847.12 g/mol
• Exact Mass: 846.54
• IUPAC Name: 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate
• SMILES: CCC(CC)COC(=O)COP(=O)(OCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O2)OCC(=O)OCC(CC)CC
• InChI: InChI=1S/C48H79O10P/c1-13-41(14-2)31-53-44(49)33-56-59(51,57-34-45(50)54-32-42(15-3)16-4)55-30-20-29-52-46-38(9)39(10)47-43(40(46)11)26-28-48(12,58-47)27-19-25-37(8)24-18-23-36(7)22-17-21-35(5)6/h21,23,25,41-42H,13-20,22,24,26-34H2,1-12H3/b36-23+,37-25+/t48-/m0/s1
• InChIKey: NAMAYMQDZYJINR-DZIFELQFSA-N
• XLogP: 12.78
• TPSA: 115.82 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 29
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.12
LogP ≤ 5	12.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate?

The IUPAC name of 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate (CID 53234757) is 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate.

What is the SMILES notation for 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate?

The canonical SMILES for 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate is CCC(CC)COC(=O)COP(=O)(OCCCOc1c(C)c(C)c2c(c1C)CC[C@](C)(CC/C=C(\C)CC/C=C(\C)CCC=C(C)C)O2)OCC(=O)OCC(CC)CC.

What is the InChIKey of 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate?

The InChIKey is NAMAYMQDZYJINR-DZIFELQFSA-N. The full InChI is InChI=1S/C48H79O10P/c1-13-41(14-2)31-53-44(49)33-56-59(51,57-34-45(50)54-32-42(15-3)16-4)55-30-20-29-52-46-38(9)39(10)47-43(40(46)11)26-28-48(12,58-47)27-19-25-37(8)24-18-23-36(7)22-17-21-35(5)6/h21,23,25,41-42H,13-20,22,24,26-34H2,1-12H3/b36-23+,37-25+/t48-/m0/s1.

What are the key properties of 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate?

2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate has a molecular weight of 847.12 g/mol, XLogP of 12.78, 29 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethylbutyl 2-[[2-(2-ethylbutoxy)-2-oxoethoxy]-[3-[[(2S)-2,5,7,8-tetramethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl]oxy]propoxy]phosphoryl]oxyacetate is sourced from PubChem (CID 53234757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).