4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid

C33H49O6P — CID 11135572

IUPAC4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)O2
InChIInChI=1S/C33H49O6P/c1-30(2,3)22-18-25(33(10,11)12)28-26(19-22)38-40(39-28)37-14-13-21(29(35)36)15-20-16-23(31(4,5)6)27(34)24(17-20)32(7,8)9/h16-19,21,34H,13-15H2,1-12H3,(H,35,36)
InChIKeyKKLDYEIERDRCSB-UHFFFAOYSA-N
MW572.72 g/mol
LogP8.93
Rot. Bonds7

About 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid

4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid (PubChem CID 11135572) has the molecular formula C33H49O6P and a molecular weight of 572.72 g/mol. Its IUPAC name is 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid.

Molecular Properties

Compound Name4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
PubChem CID11135572
Molecular FormulaC33H49O6P
Molecular Weight572.72 g/mol
Exact Mass572.33
IUPAC Name4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
SMILESCC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)O2
InChIInChI=1S/C33H49O6P/c1-30(2,3)22-18-25(33(10,11)12)28-26(19-22)38-40(39-28)37-14-13-21(29(35)36)15-20-16-23(31(4,5)6)27(34)24(17-20)32(7,8)9/h16-19,21,34H,13-15H2,1-12H3,(H,35,36)
InChIKeyKKLDYEIERDRCSB-UHFFFAOYSA-N
XLogP8.93
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.72
LogP ≤ 58.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]hexanedioic acid
CID 87131736
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid
CID 11671861
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-octadecoxybutanoic acid
CID 54222342
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]docosanoic acid
CID 22402800
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]octadecanoic acid
CID 88782650
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]pentadecanoic acid
CID 87087526
2,6-ditert-butyl-4-[3-[(1,3,7,9-tetratert-butyl-5H-benzo[d][1,3,2]benzodioxaphosphocin-11-yl)oxy]propyl]phenol
CID 87350260
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;2,6-ditert-butyl-4-[(3,5-ditert-butyl-4-hydroxyphenyl)methylsulfanylmethyl]phenol
CID 158722292
decan-1-amine;2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]tetradecanoic acid
CID 159590134
4-[3,5-bis[4-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]-3-carboxybutyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-[[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]methyl]butanoic acid
CID 168860794
4-[3-carboxy-4-(3,5-ditert-butyl-4-hydroxyphenyl)butyl]sulfanyl-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid;3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoic acid
CID 158297139
2-[(3-tert-butyl-5-ethyl-4-hydroxyphenyl)methyl]heptadecanoic acid
CID 118862210

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
The IUPAC name of 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid (CID 11135572) is 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid.
What is the SMILES notation for 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
The canonical SMILES for 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid is CC(C)(C)c1cc2c(c(C(C)(C)C)c1)OP(OCCC(Cc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)C(=O)O)O2.
What is the InChIKey of 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
The InChIKey is KKLDYEIERDRCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H49O6P/c1-30(2,3)22-18-25(33(10,11)12)28-26(19-22)38-40(39-28)37-14-13-21(29(35)36)15-20-16-23(31(4,5)6)27(34)24(17-20)32(7,8)9/h16-19,21,34H,13-15H2,1-12H3,(H,35,36).
What are the key properties of 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid?
4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid has a molecular weight of 572.72 g/mol, XLogP of 8.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4,6-ditert-butyl-1,3,2-benzodioxaphosphol-2-yl)oxy]-2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]butanoic acid is sourced from PubChem (CID 11135572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).