2,3,4-tris(2-pentoxypropyl)phenol

C30H54O4 — CID 67180575

IUPAC2,3,4-tris(2-pentoxypropyl)phenol
SMILESCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCC)c1CC(C)OCCCCC
InChIInChI=1S/C30H54O4/c1-7-10-13-18-32-24(4)21-27-16-17-30(31)29(23-26(6)34-20-15-12-9-3)28(27)22-25(5)33-19-14-11-8-2/h16-17,24-26,31H,7-15,18-23H2,1-6H3
InChIKeyVELQCFWHXRWGLC-UHFFFAOYSA-N
MW478.76 g/mol
LogP7.81
Rot. Bonds21

About 2,3,4-tris(2-pentoxypropyl)phenol

2,3,4-tris(2-pentoxypropyl)phenol (PubChem CID 67180575) has the molecular formula C30H54O4 and a molecular weight of 478.76 g/mol. Its IUPAC name is 2,3,4-tris(2-pentoxypropyl)phenol.

Molecular Properties

Compound Name2,3,4-tris(2-pentoxypropyl)phenol
PubChem CID67180575
Molecular FormulaC30H54O4
Molecular Weight478.76 g/mol
Exact Mass478.40
IUPAC Name2,3,4-tris(2-pentoxypropyl)phenol
SMILESCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCC)c1CC(C)OCCCCC
InChIInChI=1S/C30H54O4/c1-7-10-13-18-32-24(4)21-27-16-17-30(31)29(23-26(6)34-20-15-12-9-3)28(27)22-25(5)33-19-14-11-8-2/h16-17,24-26,31H,7-15,18-23H2,1-6H3
InChIKeyVELQCFWHXRWGLC-UHFFFAOYSA-N
XLogP7.81
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.76
LogP ≤ 57.81
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-dodecoxypropyl)phenol
CID 67180987
2,3,4-tris(2-heptoxypropyl)phenol
CID 67179111
2,3,4-tris[2-(2,3,4-tributylphenyl)propyl]phenol
CID 87315332
2,3,4-tris[2-(2-butylphenyl)propyl]phenol
CID 67224382
2-decyl-3-(2-methylpropyl)phenol
CID 159869445
methane;2-octadecoxypropan-1-ol
CID 178185801
2,3-bis(dihexoxymethyl)phenol
CID 151229465
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-dihexylbenzene-1,4-diol
CID 69329716
1-hexan-2-yloxydecane
CID 57029724
1-octan-2-yloxydecane
CID 86220707
1-nonan-2-yloxyoctadecane
CID 88815684

Frequently Asked Questions

What is the IUPAC name of 2,3,4-tris(2-pentoxypropyl)phenol?
The IUPAC name of 2,3,4-tris(2-pentoxypropyl)phenol (CID 67180575) is 2,3,4-tris(2-pentoxypropyl)phenol.
What is the SMILES notation for 2,3,4-tris(2-pentoxypropyl)phenol?
The canonical SMILES for 2,3,4-tris(2-pentoxypropyl)phenol is CCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCC)c1CC(C)OCCCCC.
What is the InChIKey of 2,3,4-tris(2-pentoxypropyl)phenol?
The InChIKey is VELQCFWHXRWGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H54O4/c1-7-10-13-18-32-24(4)21-27-16-17-30(31)29(23-26(6)34-20-15-12-9-3)28(27)22-25(5)33-19-14-11-8-2/h16-17,24-26,31H,7-15,18-23H2,1-6H3.
What are the key properties of 2,3,4-tris(2-pentoxypropyl)phenol?
2,3,4-tris(2-pentoxypropyl)phenol has a molecular weight of 478.76 g/mol, XLogP of 7.81, 21 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-pentoxypropyl)phenol is sourced from PubChem (CID 67180575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).