4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol

C46H78O2 — CID 22769774

IUPAC4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(c1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1)c1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C46H78O2/c1-30(31-22-33(43(14,15)26-39(2,3)4)37(47)34(23-31)44(16,17)27-40(5,6)7)32-24-35(45(18,19)28-41(8,9)10)38(48)36(25-32)46(20,21)29-42(11,12)13/h22-25,30,47-48H,26-29H2,1-21H3
InChIKeyIKTSILXIQQZQLD-UHFFFAOYSA-N
MW663.13 g/mol
LogP14.10
Rot. Bonds10

About 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol

4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol (PubChem CID 22769774) has the molecular formula C46H78O2 and a molecular weight of 663.13 g/mol. Its IUPAC name is 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol.

Molecular Properties

Compound Name4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
PubChem CID22769774
Molecular FormulaC46H78O2
Molecular Weight663.13 g/mol
Exact Mass662.60
IUPAC Name4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol
SMILESCC(c1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1)c1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1
InChIInChI=1S/C46H78O2/c1-30(31-22-33(43(14,15)26-39(2,3)4)37(47)34(23-31)44(16,17)27-40(5,6)7)32-24-35(45(18,19)28-41(8,9)10)38(48)36(25-32)46(20,21)29-42(11,12)13/h22-25,30,47-48H,26-29H2,1-21H3
InChIKeyIKTSILXIQQZQLD-UHFFFAOYSA-N
XLogP14.10
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.13
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The IUPAC name of 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol (CID 22769774) is 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol.
What is the SMILES notation for 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The canonical SMILES for 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol is CC(c1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1)c1cc(C(C)(C)CC(C)(C)C)c(O)c(C(C)(C)CC(C)(C)C)c1.
What is the InChIKey of 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
The InChIKey is IKTSILXIQQZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H78O2/c1-30(31-22-33(43(14,15)26-39(2,3)4)37(47)34(23-31)44(16,17)27-40(5,6)7)32-24-35(45(18,19)28-41(8,9)10)38(48)36(25-32)46(20,21)29-42(11,12)13/h22-25,30,47-48H,26-29H2,1-21H3.
What are the key properties of 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol?
4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol has a molecular weight of 663.13 g/mol, XLogP of 14.10, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-hydroxy-3,5-bis(2,4,4-trimethylpentan-2-yl)phenyl]ethyl]-2,6-bis(2,4,4-trimethylpentan-2-yl)phenol is sourced from PubChem (CID 22769774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).