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

C60H90O — CID 67224653

IUPAC2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol
SMILESCCCCCCCCc1ccccc1C(C)(C)Cc1ccc(O)c(CC(C)(C)c2ccccc2CCCCCCCC)c1CC(C)(C)c1ccccc1CCCCCCCC
InChIInChI=1S/C60H90O/c1-10-13-16-19-22-25-34-48-37-28-31-40-54(48)58(4,5)45-51-43-44-57(61)53(47-60(8,9)56-42-33-30-39-50(56)36-27-24-21-18-15-12-3)52(51)46-59(6,7)55-41-32-29-38-49(55)35-26-23-20-17-14-11-2/h28-33,37-44,61H,10-27,34-36,45-47H2,1-9H3
InChIKeyICDNASRRFPRHKQ-UHFFFAOYSA-N
MW827.38 g/mol
LogP17.66
Rot. Bonds30

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

2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol (PubChem CID 67224653) has the molecular formula C60H90O and a molecular weight of 827.38 g/mol. Its IUPAC name is 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol
PubChem CID67224653
Molecular FormulaC60H90O
Molecular Weight827.38 g/mol
Exact Mass826.70
IUPAC Name2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol
SMILESCCCCCCCCc1ccccc1C(C)(C)Cc1ccc(O)c(CC(C)(C)c2ccccc2CCCCCCCC)c1CC(C)(C)c1ccccc1CCCCCCCC
InChIInChI=1S/C60H90O/c1-10-13-16-19-22-25-34-48-37-28-31-40-54(48)58(4,5)45-51-43-44-57(61)53(47-60(8,9)56-42-33-30-39-50(56)36-27-24-21-18-15-12-3)52(51)46-59(6,7)55-41-32-29-38-49(55)35-26-23-20-17-14-11-2/h28-33,37-44,61H,10-27,34-36,45-47H2,1-9H3
InChIKeyICDNASRRFPRHKQ-UHFFFAOYSA-N
XLogP17.66
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds30
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.38
LogP ≤ 517.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol
CID 87315586
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-(2-chloropropan-2-yl)-2-dodecylbenzene
CID 22556238
1-(3-chloropentan-3-yl)-2-tetradecylbenzene
CID 172561947
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-methyl-2-(2-octylphenyl)propyl]phenol?
The IUPAC name of 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol (CID 67224653) is 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol.
What is the SMILES notation for 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol?
The canonical SMILES for 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol is CCCCCCCCc1ccccc1C(C)(C)Cc1ccc(O)c(CC(C)(C)c2ccccc2CCCCCCCC)c1CC(C)(C)c1ccccc1CCCCCCCC.
What is the InChIKey of 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol?
The InChIKey is ICDNASRRFPRHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H90O/c1-10-13-16-19-22-25-34-48-37-28-31-40-54(48)58(4,5)45-51-43-44-57(61)53(47-60(8,9)56-42-33-30-39-50(56)36-27-24-21-18-15-12-3)52(51)46-59(6,7)55-41-32-29-38-49(55)35-26-23-20-17-14-11-2/h28-33,37-44,61H,10-27,34-36,45-47H2,1-9H3.
What are the key properties of 2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol?
2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol has a molecular weight of 827.38 g/mol, XLogP of 17.66, 30 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-methyl-2-(2-octylphenyl)propyl]phenol is sourced from PubChem (CID 67224653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).