2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol

C35H56O2 — CID 139825092

IUPAC2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
SMILESCCCCC(CC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H56O2/c1-15-17-18-35(16-2,23-19-25(31(3,4)5)29(36)26(20-23)32(6,7)8)24-21-27(33(9,10)11)30(37)28(22-24)34(12,13)14/h19-22,36-37H,15-18H2,1-14H3
InChIKeyVDJXMVKFQAZWSZ-UHFFFAOYSA-N
MW508.83 g/mol
LogP10.17
Rot. Bonds6

About 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol

2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol (PubChem CID 139825092) has the molecular formula C35H56O2 and a molecular weight of 508.83 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
PubChem CID139825092
Molecular FormulaC35H56O2
Molecular Weight508.83 g/mol
Exact Mass508.43
IUPAC Name2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol
SMILESCCCCC(CC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C35H56O2/c1-15-17-18-35(16-2,23-19-25(31(3,4)5)29(36)26(20-23)32(6,7)8)24-21-27(33(9,10)11)30(37)28(22-24)34(12,13)14/h19-22,36-37H,15-18H2,1-14H3
InChIKeyVDJXMVKFQAZWSZ-UHFFFAOYSA-N
XLogP10.17
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.83
LogP ≤ 510.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-tert-butyl-4-[3-(3-tert-butyl-4-hydroxyphenyl)octan-3-yl]phenol
CID 139824967
2,6-ditert-butyl-4-(2-methylheptan-2-yl)phenol
CID 20549645
2,6-ditert-butyl-4-[2-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-2-yl]phenol
CID 139825010
2-butyl-2-ethylpropane-1,3-diol;phosphoric acid;2,4,6-tritert-butylphenol
CID 87459267
4-butyl-2,6-ditert-butylphenol
CID 158079570
23-(3,5-ditert-butyl-4-hydroxyphenyl)pentatetracontan-23-ylphosphonic acid
CID 88736278
2-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylhenicosanoic acid
CID 57214564
2,6-dicyclohexyl-4-[3-(3,5-dicyclohexyl-4-hydroxyphenyl)heptan-3-yl]phenol
CID 139825067
2,6-ditert-butyl-4-[tris(octylsulfanyl)methyl]phenol
CID 10941338
2,6-ditert-butyl-4-[2,4,4-tris(3,5-ditert-butyl-4-hydroxyphenyl)pentan-2-yl]phenol
CID 141133723
2-tert-butyl-6-methyl-4-(2-methylbutan-2-yl)phenol
CID 20689836
2,6-ditert-butyl-4-decoxyphenol
CID 18417198

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol (CID 139825092) is 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol is CCCCC(CC)(c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol?
The InChIKey is VDJXMVKFQAZWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H56O2/c1-15-17-18-35(16-2,23-19-25(31(3,4)5)29(36)26(20-23)32(6,7)8)24-21-27(33(9,10)11)30(37)28(22-24)34(12,13)14/h19-22,36-37H,15-18H2,1-14H3.
What are the key properties of 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol?
2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol has a molecular weight of 508.83 g/mol, XLogP of 10.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-(3,5-ditert-butyl-4-hydroxyphenyl)heptan-3-yl]phenol is sourced from PubChem (CID 139825092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).