2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol

C61H102O3 — CID 160518697

IUPAC2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
SMILESCC(C)(C)c1cc(CCCCCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCCCC(CCCC)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H58O2.C25H44O/c1-33(2,3)27-21-25(22-28(31(27)37)34(4,5)6)19-17-15-13-14-16-18-20-26-23-29(35(7,8)9)32(38)30(24-26)36(10,11)12;1-9-11-13-19(14-12-10-2)15-16-20-17-21(24(3,4)5)23(26)22(18-20)25(6,7)8/h21-24,37-38H,13-20H2,1-12H3;17-19,26H,9-16H2,1-8H3
InChIKeyQTZIHNNSTPKNAE-UHFFFAOYSA-N
MW883.48 g/mol
LogP18.33
Rot. Bonds18

About 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol

2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol (PubChem CID 160518697) has the molecular formula C61H102O3 and a molecular weight of 883.48 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
PubChem CID160518697
Molecular FormulaC61H102O3
Molecular Weight883.48 g/mol
Exact Mass882.78
IUPAC Name2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol
SMILESCC(C)(C)c1cc(CCCCCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCCCC(CCCC)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C36H58O2.C25H44O/c1-33(2,3)27-21-25(22-28(31(27)37)34(4,5)6)19-17-15-13-14-16-18-20-26-23-29(35(7,8)9)32(38)30(24-26)36(10,11)12;1-9-11-13-19(14-12-10-2)15-16-20-17-21(24(3,4)5)23(26)22(18-20)25(6,7)8/h21-24,37-38H,13-20H2,1-12H3;17-19,26H,9-16H2,1-8H3
InChIKeyQTZIHNNSTPKNAE-UHFFFAOYSA-N
XLogP18.33
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.48
LogP ≤ 518.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-butyl-2,6-ditert-butylphenol
CID 158079570
2-tert-butyl-4-[9-(3-tert-butyl-4-hydroxy-5-methylphenyl)nonyl]-6-methylphenol
CID 19003409
4-butyl-2,6-ditert-butylphenol;2-tert-butyl-4-dodecylphenol
CID 22360099
2-tert-butyl-6-[1-[3-tert-butyl-2-hydroxy-5-(3-hydroxypropyl)phenyl]butyl]-4-(5-hydroxypentyl)phenol
CID 59837202
7-propylpentadecyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 22561152
2,6-ditert-butyl-4-(3-hydroxypentyl)phenol
CID 21395972
2-ethylhexyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
CID 11486113
4-(4-aminobutyl)-2,6-ditert-butylphenol
CID 10516679
2-tert-butyl-6-methyl-4-(3-octadecylsulfanylpropyl)phenol
CID 21437807
dichloro-(2,6-ditert-butyl-4-nonylphenyl)-hydroxyphosphanium
CID 88697912
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2,6-ditert-butyl-4-(1-sulfanylpentyl)phenol
CID 174704090

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol (CID 160518697) is 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol is CC(C)(C)c1cc(CCCCCCCCc2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)cc(C(C)(C)C)c1O.CCCCC(CCCC)CCc1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol?
The InChIKey is QTZIHNNSTPKNAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H58O2.C25H44O/c1-33(2,3)27-21-25(22-28(31(27)37)34(4,5)6)19-17-15-13-14-16-18-20-26-23-29(35(7,8)9)32(38)30(24-26)36(10,11)12;1-9-11-13-19(14-12-10-2)15-16-20-17-21(24(3,4)5)23(26)22(18-20)25(6,7)8/h21-24,37-38H,13-20H2,1-12H3;17-19,26H,9-16H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol?
2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol has a molecular weight of 883.48 g/mol, XLogP of 18.33, 18 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-(3-butylheptyl)phenol;2,6-ditert-butyl-4-[8-(3,5-ditert-butyl-4-hydroxyphenyl)octyl]phenol is sourced from PubChem (CID 160518697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).