2,6-di(nonyl)phenol;4-methylphenol

C31H50O2 — CID 159290402

IUPAC2,6-di(nonyl)phenol;4-methylphenol
SMILESCCCCCCCCCc1cccc(CCCCCCCCC)c1O.Cc1ccc(O)cc1
InChIInChI=1S/C24H42O.C7H8O/c1-3-5-7-9-11-13-15-18-22-20-17-21-23(24(22)25)19-16-14-12-10-8-6-4-2;1-6-2-4-7(8)5-3-6/h17,20-21,25H,3-16,18-19H2,1-2H3;2-5,8H,1H3
InChIKeyLAARKYHDLYEBBZ-UHFFFAOYSA-N
MW454.74 g/mol
LogP9.68
Rot. Bonds16

About 2,6-di(nonyl)phenol;4-methylphenol

2,6-di(nonyl)phenol;4-methylphenol (PubChem CID 159290402) has the molecular formula C31H50O2 and a molecular weight of 454.74 g/mol. Its IUPAC name is 2,6-di(nonyl)phenol;4-methylphenol.

Molecular Properties

Compound Name2,6-di(nonyl)phenol;4-methylphenol
PubChem CID159290402
Molecular FormulaC31H50O2
Molecular Weight454.74 g/mol
Exact Mass454.38
IUPAC Name2,6-di(nonyl)phenol;4-methylphenol
SMILESCCCCCCCCCc1cccc(CCCCCCCCC)c1O.Cc1ccc(O)cc1
InChIInChI=1S/C24H42O.C7H8O/c1-3-5-7-9-11-13-15-18-22-20-17-21-23(24(22)25)19-16-14-12-10-8-6-4-2;1-6-2-4-7(8)5-3-6/h17,20-21,25H,3-16,18-19H2,1-2H3;2-5,8H,1H3
InChIKeyLAARKYHDLYEBBZ-UHFFFAOYSA-N
XLogP9.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.74
LogP ≤ 59.68
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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Related Compounds

2-heptadecyl-6-[(3-heptadecyl-2-hydroxyphenyl)methyl]phenol
CID 101275914
2-dodecyl-6-[(3-dodecyl-2-hydroxyphenyl)methyl]phenol
CID 12617723
2-methyl-6-undecylphenol
CID 174998801
2-[(2-hydroxy-3-pentylphenyl)methyl]-6-pentylphenol
CID 101275830
2,3-di(nonadecyl)phenol
CID 151687635
1,2,3-tri(icosyl)benzene
CID 90987509
1-dodecyl-2-octyl-3-tridecylbenzene
CID 175505104
2-butyl-3-hexylphenol
CID 141346396
3-butyl-2-hexylphenol
CID 66867063
acetic acid;3-pentadecylbenzene-1,2-diol
CID 67779350
2-heptadecyl-6-methoxyphenol
CID 10713705
2-tert-butyl-6-pentadecylphenol
CID 151192860

Frequently Asked Questions

What is the IUPAC name of 2,6-di(nonyl)phenol;4-methylphenol?
The IUPAC name of 2,6-di(nonyl)phenol;4-methylphenol (CID 159290402) is 2,6-di(nonyl)phenol;4-methylphenol.
What is the SMILES notation for 2,6-di(nonyl)phenol;4-methylphenol?
The canonical SMILES for 2,6-di(nonyl)phenol;4-methylphenol is CCCCCCCCCc1cccc(CCCCCCCCC)c1O.Cc1ccc(O)cc1.
What is the InChIKey of 2,6-di(nonyl)phenol;4-methylphenol?
The InChIKey is LAARKYHDLYEBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O.C7H8O/c1-3-5-7-9-11-13-15-18-22-20-17-21-23(24(22)25)19-16-14-12-10-8-6-4-2;1-6-2-4-7(8)5-3-6/h17,20-21,25H,3-16,18-19H2,1-2H3;2-5,8H,1H3.
What are the key properties of 2,6-di(nonyl)phenol;4-methylphenol?
2,6-di(nonyl)phenol;4-methylphenol has a molecular weight of 454.74 g/mol, XLogP of 9.68, 16 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-di(nonyl)phenol;4-methylphenol is sourced from PubChem (CID 159290402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).