2,3,4-tris[(2-octylphenyl)methyl]phenol

C51H72O — CID 67182682

IUPAC2,3,4-tris[(2-octylphenyl)methyl]phenol
SMILESCCCCCCCCc1ccccc1Cc1ccc(O)c(Cc2ccccc2CCCCCCCC)c1Cc1ccccc1CCCCCCCC
InChIInChI=1S/C51H72O/c1-4-7-10-13-16-19-28-42-31-22-25-34-45(42)39-48-37-38-51(52)50(41-47-36-27-24-33-44(47)30-21-18-15-12-9-6-3)49(48)40-46-35-26-23-32-43(46)29-20-17-14-11-8-5-2/h22-27,31-38,52H,4-21,28-30,39-41H2,1-3H3
InChIKeyIIZQJFBJNZFKDM-UHFFFAOYSA-N
MW701.14 g/mol
LogP14.87
Rot. Bonds27

About 2,3,4-tris[(2-octylphenyl)methyl]phenol

2,3,4-tris[(2-octylphenyl)methyl]phenol (PubChem CID 67182682) has the molecular formula C51H72O and a molecular weight of 701.14 g/mol. Its IUPAC name is 2,3,4-tris[(2-octylphenyl)methyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[(2-octylphenyl)methyl]phenol
PubChem CID67182682
Molecular FormulaC51H72O
Molecular Weight701.14 g/mol
Exact Mass700.56
IUPAC Name2,3,4-tris[(2-octylphenyl)methyl]phenol
SMILESCCCCCCCCc1ccccc1Cc1ccc(O)c(Cc2ccccc2CCCCCCCC)c1Cc1ccccc1CCCCCCCC
InChIInChI=1S/C51H72O/c1-4-7-10-13-16-19-28-42-31-22-25-34-45(42)39-48-37-38-51(52)50(41-47-36-27-24-33-44(47)30-21-18-15-12-9-6-3)49(48)40-46-35-26-23-32-43(46)29-20-17-14-11-8-5-2/h22-27,31-38,52H,4-21,28-30,39-41H2,1-3H3
InChIKeyIIZQJFBJNZFKDM-UHFFFAOYSA-N
XLogP14.87
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds27
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.14
LogP ≤ 514.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[[6-hydroxy-2,3-di(nonyl)phenyl]methyl]-3,4-di(nonyl)phenol
CID 70404380
2-dodecylphenol
CID 160834917
1-dodecyl-2-hexylbenzene
CID 19371073
1-nonyl-2-pentylbenzene
CID 54050070
1-hexadecyl-2-pentylbenzene
CID 53438584
1,2-di(nonadecyl)benzene
CID 101289987
1,2-di(undecyl)benzene
CID 3019479
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-di(nonadecyl)phenol
CID 151687635
CID 69025009
CID 69025009
CID 158595082
CID 158595082
2-octylphenol;tungsten
CID 157237523

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[(2-octylphenyl)methyl]phenol?
The IUPAC name of 2,3,4-tris[(2-octylphenyl)methyl]phenol (CID 67182682) is 2,3,4-tris[(2-octylphenyl)methyl]phenol.
What is the SMILES notation for 2,3,4-tris[(2-octylphenyl)methyl]phenol?
The canonical SMILES for 2,3,4-tris[(2-octylphenyl)methyl]phenol is CCCCCCCCc1ccccc1Cc1ccc(O)c(Cc2ccccc2CCCCCCCC)c1Cc1ccccc1CCCCCCCC.
What is the InChIKey of 2,3,4-tris[(2-octylphenyl)methyl]phenol?
The InChIKey is IIZQJFBJNZFKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H72O/c1-4-7-10-13-16-19-28-42-31-22-25-34-45(42)39-48-37-38-51(52)50(41-47-36-27-24-33-44(47)30-21-18-15-12-9-6-3)49(48)40-46-35-26-23-32-43(46)29-20-17-14-11-8-5-2/h22-27,31-38,52H,4-21,28-30,39-41H2,1-3H3.
What are the key properties of 2,3,4-tris[(2-octylphenyl)methyl]phenol?
2,3,4-tris[(2-octylphenyl)methyl]phenol has a molecular weight of 701.14 g/mol, XLogP of 14.87, 27 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[(2-octylphenyl)methyl]phenol is sourced from PubChem (CID 67182682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).