2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol

C66H102O — CID 87315586

IUPAC2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol
SMILESCCCCCCCCCCc1ccccc1C(C)(C)Cc1ccc(O)c(CC(C)(C)c2ccccc2CCCCCCCCCC)c1CC(C)(C)c1ccccc1CCCCCCCCCC
InChIInChI=1S/C66H102O/c1-10-13-16-19-22-25-28-31-40-54-43-34-37-46-60(54)64(4,5)51-57-49-50-63(67)59(53-66(8,9)62-48-39-36-45-56(62)42-33-30-27-24-21-18-15-12-3)58(57)52-65(6,7)61-47-38-35-44-55(61)41-32-29-26-23-20-17-14-11-2/h34-39,43-50,67H,10-33,40-42,51-53H2,1-9H3
InChIKeyRATAWVUCCFVBSH-UHFFFAOYSA-N
MW911.54 g/mol
LogP20.00
Rot. Bonds36

About 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol

2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol (PubChem CID 87315586) has the molecular formula C66H102O and a molecular weight of 911.54 g/mol. Its IUPAC name is 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol
PubChem CID87315586
Molecular FormulaC66H102O
Molecular Weight911.54 g/mol
Exact Mass910.79
IUPAC Name2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol
SMILESCCCCCCCCCCc1ccccc1C(C)(C)Cc1ccc(O)c(CC(C)(C)c2ccccc2CCCCCCCCCC)c1CC(C)(C)c1ccccc1CCCCCCCCCC
InChIInChI=1S/C66H102O/c1-10-13-16-19-22-25-28-31-40-54-43-34-37-46-60(54)64(4,5)51-57-49-50-63(67)59(53-66(8,9)62-48-39-36-45-56(62)42-33-30-27-24-21-18-15-12-3)58(57)52-65(6,7)61-47-38-35-44-55(61)41-32-29-26-23-20-17-14-11-2/h34-39,43-50,67H,10-33,40-42,51-53H2,1-9H3
InChIKeyRATAWVUCCFVBSH-UHFFFAOYSA-N
XLogP20.00
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500911.54
LogP ≤ 520.00
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

2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol
CID 67224653
2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol
CID 87300494
2-[2-(2-decylphenyl)butan-2-yl]phenol
CID 67178533
1-(2-bromopropan-2-yl)-2-undecylbenzene
CID 166519006
1-(2-bromopropan-2-yl)-2-tetradecylbenzene
CID 141042240
2-[2-(2,3-dihexylphenyl)propan-2-yl]phenol
CID 66866652
2-dodecylphenol
CID 160834917
2,3,4-tris[(2-octylphenyl)methyl]phenol
CID 67182682
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
1-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-di(nonadecyl)phenol
CID 151687635

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol?
The IUPAC name of 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol (CID 87315586) is 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol.
What is the SMILES notation for 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol?
The canonical SMILES for 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol is CCCCCCCCCCc1ccccc1C(C)(C)Cc1ccc(O)c(CC(C)(C)c2ccccc2CCCCCCCCCC)c1CC(C)(C)c1ccccc1CCCCCCCCCC.
What is the InChIKey of 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol?
The InChIKey is RATAWVUCCFVBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H102O/c1-10-13-16-19-22-25-28-31-40-54-43-34-37-46-60(54)64(4,5)51-57-49-50-63(67)59(53-66(8,9)62-48-39-36-45-56(62)42-33-30-27-24-21-18-15-12-3)58(57)52-65(6,7)61-47-38-35-44-55(61)41-32-29-26-23-20-17-14-11-2/h34-39,43-50,67H,10-33,40-42,51-53H2,1-9H3.
What are the key properties of 2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol?
2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol has a molecular weight of 911.54 g/mol, XLogP of 20.00, 36 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-(2-decylphenyl)-2-methylpropyl]phenol is sourced from PubChem (CID 87315586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).