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

C63H96O4 — CID 87300494

IUPAC2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol
SMILESCCCCCCCCCc1ccccc1OC(C)(C)Cc1ccc(O)c(CC(C)(C)Oc2ccccc2CCCCCCCCC)c1CC(C)(C)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C63H96O4/c1-10-13-16-19-22-25-28-37-51-40-31-34-43-58(51)65-61(4,5)48-54-46-47-57(64)56(50-63(8,9)67-60-45-36-33-42-53(60)39-30-27-24-21-18-15-12-3)55(54)49-62(6,7)66-59-44-35-32-41-52(59)38-29-26-23-20-17-14-11-2/h31-36,40-47,64H,10-30,37-39,48-50H2,1-9H3
InChIKeySHDXSXDLWSMOFX-UHFFFAOYSA-N
MW917.46 g/mol
LogP18.47
Rot. Bonds36

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

2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol (PubChem CID 87300494) has the molecular formula C63H96O4 and a molecular weight of 917.46 g/mol. Its IUPAC name is 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol.

Molecular Properties

Compound Name2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol
PubChem CID87300494
Molecular FormulaC63H96O4
Molecular Weight917.46 g/mol
Exact Mass916.73
IUPAC Name2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol
SMILESCCCCCCCCCc1ccccc1OC(C)(C)Cc1ccc(O)c(CC(C)(C)Oc2ccccc2CCCCCCCCC)c1CC(C)(C)Oc1ccccc1CCCCCCCCC
InChIInChI=1S/C63H96O4/c1-10-13-16-19-22-25-28-37-51-40-31-34-43-58(51)65-61(4,5)48-54-46-47-57(64)56(50-63(8,9)67-60-45-36-33-42-53(60)39-30-27-24-21-18-15-12-3)55(54)49-62(6,7)66-59-44-35-32-41-52(59)38-29-26-23-20-17-14-11-2/h31-36,40-47,64H,10-30,37-39,48-50H2,1-9H3
InChIKeySHDXSXDLWSMOFX-UHFFFAOYSA-N
XLogP18.47
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds36
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.46
LogP ≤ 518.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-tris[2-(2-decylphenyl)-2-methylpropyl]phenol
CID 87315586
2,3,4-tris[2-methyl-2-(2-octylphenyl)propyl]phenol
CID 67224653
CID 158822099
CID 158822099
2-dodecylphenol
CID 160834917
2,3,4-tris[(2-octylphenyl)methyl]phenol
CID 67182682
1-methoxy-2-tetradecylbenzene
CID 69169530
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-di(nonadecyl)phenol
CID 151687635
2-octylphenol;tungsten
CID 157237523
CID 158595082
CID 158595082
CID 69025009
CID 69025009
2-(2-decoxy-2-methylpropyl)phenol
CID 67181132

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol?
The IUPAC name of 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol (CID 87300494) is 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol.
What is the SMILES notation for 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol?
The canonical SMILES for 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol is CCCCCCCCCc1ccccc1OC(C)(C)Cc1ccc(O)c(CC(C)(C)Oc2ccccc2CCCCCCCCC)c1CC(C)(C)Oc1ccccc1CCCCCCCCC.
What is the InChIKey of 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol?
The InChIKey is SHDXSXDLWSMOFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H96O4/c1-10-13-16-19-22-25-28-37-51-40-31-34-43-58(51)65-61(4,5)48-54-46-47-57(64)56(50-63(8,9)67-60-45-36-33-42-53(60)39-30-27-24-21-18-15-12-3)55(54)49-62(6,7)66-59-44-35-32-41-52(59)38-29-26-23-20-17-14-11-2/h31-36,40-47,64H,10-30,37-39,48-50H2,1-9H3.
What are the key properties of 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol?
2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol has a molecular weight of 917.46 g/mol, XLogP of 18.47, 36 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tris[2-methyl-2-(2-nonylphenoxy)propyl]phenol is sourced from PubChem (CID 87300494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).