2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol

C36H58O3 — CID 177309933

IUPAC2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol
SMILESCCCCc1cc(Oc2cc(CCCC)c(CCCC)c(CCCC)c2O)c(O)c(CCCC)c1CCCC
InChIInChI=1S/C36H58O3/c1-7-13-19-27-25-33(35(37)31(23-17-11-5)29(27)21-15-9-3)39-34-26-28(20-14-8-2)30(22-16-10-4)32(36(34)38)24-18-12-6/h25-26,37-38H,7-24H2,1-6H3
InChIKeyNIMHLRQJBXZUJM-UHFFFAOYSA-N
MW538.86 g/mol
LogP10.95
Rot. Bonds20

About 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol

2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol (PubChem CID 177309933) has the molecular formula C36H58O3 and a molecular weight of 538.86 g/mol. Its IUPAC name is 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol.

Molecular Properties

Compound Name2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol
PubChem CID177309933
Molecular FormulaC36H58O3
Molecular Weight538.86 g/mol
Exact Mass538.44
IUPAC Name2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol
SMILESCCCCc1cc(Oc2cc(CCCC)c(CCCC)c(CCCC)c2O)c(O)c(CCCC)c1CCCC
InChIInChI=1S/C36H58O3/c1-7-13-19-27-25-33(35(37)31(23-17-11-5)29(27)21-15-9-3)39-34-26-28(20-14-8-2)30(22-16-10-4)32(36(34)38)24-18-12-6/h25-26,37-38H,7-24H2,1-6H3
InChIKeyNIMHLRQJBXZUJM-UHFFFAOYSA-N
XLogP10.95
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.86
LogP ≤ 510.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-butyl-3,5-dipentylbenzene-1,2-diol
CID 87876480
5-butyl-4-pentyl-3-propylbenzene-1,2-diol
CID 87874763
4-(4-amino-2,3,5-tributylphenoxy)-2,3,6-tributylaniline
CID 150650015
(5-butyl-3,4-diethyl-2-hydroxyphenyl) hydrogen carbonate
CID 87876141
3-butyl-6-methyl-4-pentylbenzene-1,2-diol
CID 87875378
1,2,3,4-tetradodecyl-5-hydroperoxybenzene
CID 18694916
2-butyl-6-(3-butyl-2-hydroxyphenoxy)phenol
CID 171777158
(2,3,4-tributyl-5-pentylphenyl) hydrogen carbonate
CID 87300418
1,2,3,4-tetrabutyl-5-methylbenzene
CID 54311592
2,3,4-tris(2,3,4-tributylphenoxy)phenol
CID 67178539
2,3-dibutyl-5-methylphenol
CID 151375054
4-butyl-5-ethyl-3-pentylbenzene-1,2-diol
CID 87875373

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol?
The IUPAC name of 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol (CID 177309933) is 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol.
What is the SMILES notation for 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol?
The canonical SMILES for 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol is CCCCc1cc(Oc2cc(CCCC)c(CCCC)c(CCCC)c2O)c(O)c(CCCC)c1CCCC.
What is the InChIKey of 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol?
The InChIKey is NIMHLRQJBXZUJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O3/c1-7-13-19-27-25-33(35(37)31(23-17-11-5)29(27)21-15-9-3)39-34-26-28(20-14-8-2)30(22-16-10-4)32(36(34)38)24-18-12-6/h25-26,37-38H,7-24H2,1-6H3.
What are the key properties of 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol?
2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol has a molecular weight of 538.86 g/mol, XLogP of 10.95, 20 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tributyl-6-(3,4,5-tributyl-2-hydroxyphenoxy)phenol is sourced from PubChem (CID 177309933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).