4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol

C30H38O3 — CID 139775343

IUPAC4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
SMILESCCCCCC(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C30H38O3/c1-8-9-10-11-30(24-12-18(2)27(31)19(3)13-24,25-14-20(4)28(32)21(5)15-25)26-16-22(6)29(33)23(7)17-26/h12-17,31-33H,8-11H2,1-7H3
InChIKeyKGMFOTLZLOTNEP-UHFFFAOYSA-N
MW446.63 g/mol
LogP7.57
Rot. Bonds7

About 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol

4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol (PubChem CID 139775343) has the molecular formula C30H38O3 and a molecular weight of 446.63 g/mol. Its IUPAC name is 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol.

Molecular Properties

Compound Name4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
PubChem CID139775343
Molecular FormulaC30H38O3
Molecular Weight446.63 g/mol
Exact Mass446.28
IUPAC Name4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol
SMILESCCCCCC(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1
InChIInChI=1S/C30H38O3/c1-8-9-10-11-30(24-12-18(2)27(31)19(3)13-24,25-14-20(4)28(32)21(5)15-25)26-16-22(6)29(33)23(7)17-26/h12-17,31-33H,8-11H2,1-7H3
InChIKeyKGMFOTLZLOTNEP-UHFFFAOYSA-N
XLogP7.57
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.63
LogP ≤ 57.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol?
The IUPAC name of 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol (CID 139775343) is 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol.
What is the SMILES notation for 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol?
The canonical SMILES for 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol is CCCCCC(c1cc(C)c(O)c(C)c1)(c1cc(C)c(O)c(C)c1)c1cc(C)c(O)c(C)c1.
What is the InChIKey of 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol?
The InChIKey is KGMFOTLZLOTNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38O3/c1-8-9-10-11-30(24-12-18(2)27(31)19(3)13-24,25-14-20(4)28(32)21(5)15-25)26-16-22(6)29(33)23(7)17-26/h12-17,31-33H,8-11H2,1-7H3.
What are the key properties of 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol?
4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol has a molecular weight of 446.63 g/mol, XLogP of 7.57, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,1-bis(4-hydroxy-3,5-dimethylphenyl)hexyl]-2,6-dimethylphenol is sourced from PubChem (CID 139775343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).