2,3-bis[2-(2-hexylphenyl)propyl]phenol

C36H50O — CID 67225670

IUPAC2,3-bis[2-(2-hexylphenyl)propyl]phenol
SMILESCCCCCCc1ccccc1C(C)Cc1cccc(O)c1CC(C)c1ccccc1CCCCCC
InChIInChI=1S/C36H50O/c1-5-7-9-11-18-30-20-13-15-23-33(30)28(3)26-32-22-17-25-36(37)35(32)27-29(4)34-24-16-14-21-31(34)19-12-10-8-6-2/h13-17,20-25,28-29,37H,5-12,18-19,26-27H2,1-4H3
InChIKeyJMHIUDQJBLTKBC-UHFFFAOYSA-N
MW498.80 g/mol
LogP10.33
Rot. Bonds16

About 2,3-bis[2-(2-hexylphenyl)propyl]phenol

2,3-bis[2-(2-hexylphenyl)propyl]phenol (PubChem CID 67225670) has the molecular formula C36H50O and a molecular weight of 498.80 g/mol. Its IUPAC name is 2,3-bis[2-(2-hexylphenyl)propyl]phenol.

Molecular Properties

Compound Name2,3-bis[2-(2-hexylphenyl)propyl]phenol
PubChem CID67225670
Molecular FormulaC36H50O
Molecular Weight498.80 g/mol
Exact Mass498.39
IUPAC Name2,3-bis[2-(2-hexylphenyl)propyl]phenol
SMILESCCCCCCc1ccccc1C(C)Cc1cccc(O)c1CC(C)c1ccccc1CCCCCC
InChIInChI=1S/C36H50O/c1-5-7-9-11-18-30-20-13-15-23-33(30)28(3)26-32-22-17-25-36(37)35(32)27-29(4)34-24-16-14-21-31(34)19-12-10-8-6-2/h13-17,20-25,28-29,37H,5-12,18-19,26-27H2,1-4H3
InChIKeyJMHIUDQJBLTKBC-UHFFFAOYSA-N
XLogP10.33
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 510.33
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-bis[2-(2-nonylphenyl)propyl]phenol
CID 67225737
2,3,4-tris[2-(2-butylphenyl)propyl]phenol
CID 67224382
2-decyl-3-(2-methylpropyl)phenol
CID 159869445
2,3,4-tris[1-(2-heptylphenyl)propan-2-yl]phenol
CID 67249476
2,3-bis[3-(2-octylphenyl)butan-2-yl]phenol
CID 67183715
2-[1-(2,3-dipropylphenyl)propan-2-yl]phenol
CID 67252187
2,3-di(nonadecyl)phenol
CID 151687635
2,3-bis[2-(2,3,4-tripropylphenyl)propyl]phenol
CID 67224254
2-butyl-3-hexylphenol
CID 141346396
1-pentadecyl-2-propan-2-ylbenzene;sulfane
CID 174904763
3-butyl-2-hexylphenol
CID 66867063
3-butan-2-yl-2-(2-octylphenyl)phenol
CID 67179934

Frequently Asked Questions

What is the IUPAC name of 2,3-bis[2-(2-hexylphenyl)propyl]phenol?
The IUPAC name of 2,3-bis[2-(2-hexylphenyl)propyl]phenol (CID 67225670) is 2,3-bis[2-(2-hexylphenyl)propyl]phenol.
What is the SMILES notation for 2,3-bis[2-(2-hexylphenyl)propyl]phenol?
The canonical SMILES for 2,3-bis[2-(2-hexylphenyl)propyl]phenol is CCCCCCc1ccccc1C(C)Cc1cccc(O)c1CC(C)c1ccccc1CCCCCC.
What is the InChIKey of 2,3-bis[2-(2-hexylphenyl)propyl]phenol?
The InChIKey is JMHIUDQJBLTKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H50O/c1-5-7-9-11-18-30-20-13-15-23-33(30)28(3)26-32-22-17-25-36(37)35(32)27-29(4)34-24-16-14-21-31(34)19-12-10-8-6-2/h13-17,20-25,28-29,37H,5-12,18-19,26-27H2,1-4H3.
What are the key properties of 2,3-bis[2-(2-hexylphenyl)propyl]phenol?
2,3-bis[2-(2-hexylphenyl)propyl]phenol has a molecular weight of 498.80 g/mol, XLogP of 10.33, 16 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis[2-(2-hexylphenyl)propyl]phenol is sourced from PubChem (CID 67225670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).