2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite

C39H68O7P2 — CID 175689697

IUPAC2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCC(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C.OP(O)OP(O)O
InChIInChI=1S/C39H64O2.H4O5P2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-26-35(36-29-33(24-10-7-2)38(40)27-31(36)4)37-30-34(25-11-8-3)39(41)28-32(37)5;1-6(2)5-7(3)4/h27-30,35,40-41H,6-26H2,1-5H3;1-4H
InChIKeyQLFHEJJDIQFSES-UHFFFAOYSA-N
MW710.91 g/mol
LogP11.83
Rot. Bonds25

About 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite

2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite (PubChem CID 175689697) has the molecular formula C39H68O7P2 and a molecular weight of 710.91 g/mol. Its IUPAC name is 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite.

Molecular Properties

Compound Name2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
PubChem CID175689697
Molecular FormulaC39H68O7P2
Molecular Weight710.91 g/mol
Exact Mass710.44
IUPAC Name2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
SMILESCCCCCCCCCCCCCCCCC(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C.OP(O)OP(O)O
InChIInChI=1S/C39H64O2.H4O5P2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-26-35(36-29-33(24-10-7-2)38(40)27-31(36)4)37-30-34(25-11-8-3)39(41)28-32(37)5;1-6(2)5-7(3)4/h27-30,35,40-41H,6-26H2,1-5H3;1-4H
InChIKeyQLFHEJJDIQFSES-UHFFFAOYSA-N
XLogP11.83
TPSA130.61 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds25
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.91
LogP ≤ 511.83
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-[1,1-bis(5-butyl-4-hydroxy-2-methylphenyl)heptadecan-3-yl]-2-butyl-5-methylphenol
CID 174701958
2-tert-butyl-4-[4-(5-tert-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite
CID 157394982
bis(2-tert-butyl-4-[1-(5-tert-butyl-4-hydroxy-2-methylphenyl)butyl]-5-methylphenol);dihydroxyphosphanyl dihydrogen phosphite;hexane-1,6-diol
CID 157052556
2-[1-(2-hydroxy-3-methylphenyl)undecyl]-6-methylphenol
CID 135345596
4-[1-(4-hydroxy-3-nonylphenyl)nonyl]-2-nonylphenol
CID 135345643
2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite;2-nonylphenol
CID 159052970
4-[1-(4-hydroxy-2,5-dimethylphenyl)butyl]-2,5-dimethylphenol
CID 22947162
4-heptyl-2,5-di(pentadecyl)phenol
CID 90276181
4-[1-(4-hydroxy-3,5-dimethylphenyl)octyl]-2,6-dimethylphenol
CID 135345606
4-[1-(4-hydroxy-3-propylphenyl)tetradecyl]-2-propylphenol
CID 172551030
1-(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158149561
phosphono tridecyl 1,1,3-tris(5-butyl-4-hydroxy-2-methylphenyl)butyl phosphate
CID 174794335

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
The IUPAC name of 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite (CID 175689697) is 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite.
What is the SMILES notation for 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
The canonical SMILES for 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite is CCCCCCCCCCCCCCCCC(c1cc(CCCC)c(O)cc1C)c1cc(CCCC)c(O)cc1C.OP(O)OP(O)O.
What is the InChIKey of 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
The InChIKey is QLFHEJJDIQFSES-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H64O2.H4O5P2/c1-6-9-12-13-14-15-16-17-18-19-20-21-22-23-26-35(36-29-33(24-10-7-2)38(40)27-31(36)4)37-30-34(25-11-8-3)39(41)28-32(37)5;1-6(2)5-7(3)4/h27-30,35,40-41H,6-26H2,1-5H3;1-4H.
What are the key properties of 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite?
2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite has a molecular weight of 710.91 g/mol, XLogP of 11.83, 25 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-[1-(5-butyl-4-hydroxy-2-methylphenyl)heptadecyl]-5-methylphenol;dihydroxyphosphanyl dihydrogen phosphite is sourced from PubChem (CID 175689697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).