2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol

C29H44O2 — CID 20741015

IUPAC2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
SMILESCCCCCCCCc1cc(CC)c(O)c(Cc2cc(CCCCC)cc(C)c2O)c1
InChIInChI=1S/C29H44O2/c1-5-8-10-11-12-14-16-24-18-25(7-3)29(31)27(20-24)21-26-19-23(15-13-9-6-2)17-22(4)28(26)30/h17-20,30-31H,5-16,21H2,1-4H3
InChIKeyLMOJYBXZPCNCFU-UHFFFAOYSA-N
MW424.67 g/mol
LogP8.20
Rot. Bonds14

About 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol

2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol (PubChem CID 20741015) has the molecular formula C29H44O2 and a molecular weight of 424.67 g/mol. Its IUPAC name is 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol.

Molecular Properties

Compound Name2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
PubChem CID20741015
Molecular FormulaC29H44O2
Molecular Weight424.67 g/mol
Exact Mass424.33
IUPAC Name2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol
SMILESCCCCCCCCc1cc(CC)c(O)c(Cc2cc(CCCCC)cc(C)c2O)c1
InChIInChI=1S/C29H44O2/c1-5-8-10-11-12-14-16-24-18-25(7-3)29(31)27(20-24)21-26-19-23(15-13-9-6-2)17-22(4)28(26)30/h17-20,30-31H,5-16,21H2,1-4H3
InChIKeyLMOJYBXZPCNCFU-UHFFFAOYSA-N
XLogP8.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.67
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol?
The IUPAC name of 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol (CID 20741015) is 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol.
What is the SMILES notation for 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol?
The canonical SMILES for 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol is CCCCCCCCc1cc(CC)c(O)c(Cc2cc(CCCCC)cc(C)c2O)c1.
What is the InChIKey of 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol?
The InChIKey is LMOJYBXZPCNCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O2/c1-5-8-10-11-12-14-16-24-18-25(7-3)29(31)27(20-24)21-26-19-23(15-13-9-6-2)17-22(4)28(26)30/h17-20,30-31H,5-16,21H2,1-4H3.
What are the key properties of 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol?
2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol has a molecular weight of 424.67 g/mol, XLogP of 8.20, 14 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-2-hydroxy-5-octylphenyl)methyl]-6-methyl-4-pentylphenol is sourced from PubChem (CID 20741015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).