2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid

C27H38O5 — CID 88613916

IUPAC2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid
SMILESCC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCC2)ccc1O.O=C(O)O
InChIInChI=1S/C26H36O2.CH2O3/c1-24(2,3)20-16-18(10-12-22(20)27)26(14-8-7-9-15-26)19-11-13-23(28)21(17-19)25(4,5)6;2-1(3)4/h10-13,16-17,27-28H,7-9,14-15H2,1-6H3;(H2,2,3,4)
InChIKeyRCECITFGOAMAKJ-UHFFFAOYSA-N
MW442.60 g/mol
LogP7.17
Rot. Bonds2

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid (PubChem CID 88613916) has the molecular formula C27H38O5 and a molecular weight of 442.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid
PubChem CID88613916
Molecular FormulaC27H38O5
Molecular Weight442.60 g/mol
Exact Mass442.27
IUPAC Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid
SMILESCC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCC2)ccc1O.O=C(O)O
InChIInChI=1S/C26H36O2.CH2O3/c1-24(2,3)20-16-18(10-12-22(20)27)26(14-8-7-9-15-26)19-11-13-23(28)21(17-19)25(4,5)6;2-1(3)4/h10-13,16-17,27-28H,7-9,14-15H2,1-6H3;(H2,2,3,4)
InChIKeyRCECITFGOAMAKJ-UHFFFAOYSA-N
XLogP7.17
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.60
LogP ≤ 57.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid?
The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid (CID 88613916) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid.
What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid?
The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid is CC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCC2)ccc1O.O=C(O)O.
What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid?
The InChIKey is RCECITFGOAMAKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36O2.CH2O3/c1-24(2,3)20-16-18(10-12-22(20)27)26(14-8-7-9-15-26)19-11-13-23(28)21(17-19)25(4,5)6;2-1(3)4/h10-13,16-17,27-28H,7-9,14-15H2,1-6H3;(H2,2,3,4).
What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid?
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid has a molecular weight of 442.60 g/mol, XLogP of 7.17, 2 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cyclohexyl]phenol;carbonic acid is sourced from PubChem (CID 88613916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).