2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol

C33H52O2 — CID 24582

IUPAC2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol
SMILESCCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O
InChIInChI=1S/C33H52O2/c1-5-7-9-11-13-15-17-19-28-21-26(3)23-30(32(28)34)25-31-24-27(4)22-29(33(31)35)20-18-16-14-12-10-8-6-2/h21-24,34-35H,5-20,25H2,1-4H3
InChIKeyXQESJWNDTICJHW-UHFFFAOYSA-N
MW480.78 g/mol
LogP9.89
Rot. Bonds18

About 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol

2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol (PubChem CID 24582) has the molecular formula C33H52O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol.

Molecular Properties

Compound Name2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol
PubChem CID24582
Molecular FormulaC33H52O2
Molecular Weight480.78 g/mol
Exact Mass480.40
IUPAC Name2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol
SMILESCCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O
InChIInChI=1S/C33H52O2/c1-5-7-9-11-13-15-17-19-28-21-26(3)23-30(32(28)34)25-31-24-27(4)22-29(33(31)35)20-18-16-14-12-10-8-6-2/h21-24,34-35H,5-20,25H2,1-4H3
InChIKeyXQESJWNDTICJHW-UHFFFAOYSA-N
XLogP9.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.78
LogP ≤ 59.89
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-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol?
The IUPAC name of 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol (CID 24582) is 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol.
What is the SMILES notation for 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol?
The canonical SMILES for 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol is CCCCCCCCCc1cc(C)cc(Cc2cc(C)cc(CCCCCCCCC)c2O)c1O.
What is the InChIKey of 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol?
The InChIKey is XQESJWNDTICJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O2/c1-5-7-9-11-13-15-17-19-28-21-26(3)23-30(32(28)34)25-31-24-27(4)22-29(33(31)35)20-18-16-14-12-10-8-6-2/h21-24,34-35H,5-20,25H2,1-4H3.
What are the key properties of 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol?
2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol has a molecular weight of 480.78 g/mol, XLogP of 9.89, 18 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-hydroxy-5-methyl-3-nonylphenyl)methyl]-4-methyl-6-nonylphenol is sourced from PubChem (CID 24582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).