methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite

C37H59O4P — CID 166010470

IUPACmethyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite
SMILESCOP(Oc1ccc(C)cc1)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C37H59O4P/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-37(9)25-23-34-32(8)35(30(6)31(7)36(34)39-37)41-42(38-10)40-33-21-19-29(5)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3
InChIKeyWBAQDUJYRBKIOI-UHFFFAOYSA-N
MW598.85 g/mol
LogP11.77
Rot. Bonds17

About methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite

methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite (PubChem CID 166010470) has the molecular formula C37H59O4P and a molecular weight of 598.85 g/mol. Its IUPAC name is methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite.

Molecular Properties

Compound Namemethyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite
PubChem CID166010470
Molecular FormulaC37H59O4P
Molecular Weight598.85 g/mol
Exact Mass598.42
IUPAC Namemethyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite
SMILESCOP(Oc1ccc(C)cc1)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2
InChIInChI=1S/C37H59O4P/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-37(9)25-23-34-32(8)35(30(6)31(7)36(34)39-37)41-42(38-10)40-33-21-19-29(5)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3
InChIKeyWBAQDUJYRBKIOI-UHFFFAOYSA-N
XLogP11.77
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.85
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite?
The IUPAC name of methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite (CID 166010470) is methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite.
What is the SMILES notation for methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite?
The canonical SMILES for methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite is COP(Oc1ccc(C)cc1)Oc1c(C)c(C)c2c(c1C)CCC(C)(CCCC(C)CCCC(C)CCCC(C)C)O2.
What is the InChIKey of methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite?
The InChIKey is WBAQDUJYRBKIOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H59O4P/c1-26(2)14-11-15-27(3)16-12-17-28(4)18-13-24-37(9)25-23-34-32(8)35(30(6)31(7)36(34)39-37)41-42(38-10)40-33-21-19-29(5)20-22-33/h19-22,26-28H,11-18,23-25H2,1-10H3.
What are the key properties of methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite?
methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite has a molecular weight of 598.85 g/mol, XLogP of 11.77, 17 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methylphenyl) [2,5,7,8-tetramethyl-2-(4,8,12-trimethyltridecyl)-3,4-dihydrochromen-6-yl] phosphite is sourced from PubChem (CID 166010470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).