2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol

C27H38O2 — CID 139824515

IUPAC2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol
SMILESCC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCCC2)ccc1O
InChIInChI=1S/C27H38O2/c1-25(2,3)21-17-19(11-13-23(21)28)27(15-9-7-8-10-16-27)20-12-14-24(29)22(18-20)26(4,5)6/h11-14,17-18,28-29H,7-10,15-16H2,1-6H3
InChIKeyFWSWHRCNEZYTMG-UHFFFAOYSA-N
MW394.60 g/mol
LogP7.33
Rot. Bonds2

About 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol

2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol (PubChem CID 139824515) has the molecular formula C27H38O2 and a molecular weight of 394.60 g/mol. Its IUPAC name is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol.

Molecular Properties

Compound Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol
PubChem CID139824515
Molecular FormulaC27H38O2
Molecular Weight394.60 g/mol
Exact Mass394.29
IUPAC Name2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol
SMILESCC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCCC2)ccc1O
InChIInChI=1S/C27H38O2/c1-25(2,3)21-17-19(11-13-23(21)28)27(15-9-7-8-10-16-27)20-12-14-24(29)22(18-20)26(4,5)6/h11-14,17-18,28-29H,7-10,15-16H2,1-6H3
InChIKeyFWSWHRCNEZYTMG-UHFFFAOYSA-N
XLogP7.33
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.60
LogP ≤ 57.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol?
The IUPAC name of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol (CID 139824515) is 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol.
What is the SMILES notation for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol?
The canonical SMILES for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol is CC(C)(C)c1cc(C2(c3ccc(O)c(C(C)(C)C)c3)CCCCCC2)ccc1O.
What is the InChIKey of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol?
The InChIKey is FWSWHRCNEZYTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O2/c1-25(2,3)21-17-19(11-13-23(21)28)27(15-9-7-8-10-16-27)20-12-14-24(29)22(18-20)26(4,5)6/h11-14,17-18,28-29H,7-10,15-16H2,1-6H3.
What are the key properties of 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol?
2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol has a molecular weight of 394.60 g/mol, XLogP of 7.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-[1-(3-tert-butyl-4-hydroxyphenyl)cycloheptyl]phenol is sourced from PubChem (CID 139824515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).