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

C36H66O4 — CID 67179111

IUPAC2,3,4-tris(2-heptoxypropyl)phenol
SMILESCCCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCCCC)c1CC(C)OCCCCCCC
InChIInChI=1S/C36H66O4/c1-7-10-13-16-19-24-38-30(4)27-33-22-23-36(37)35(29-32(6)40-26-21-18-15-12-9-3)34(33)28-31(5)39-25-20-17-14-11-8-2/h22-23,30-32,37H,7-21,24-29H2,1-6H3
InChIKeyJMCFWIPLGQDCQQ-UHFFFAOYSA-N
MW562.92 g/mol
LogP10.15
Rot. Bonds27

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

2,3,4-tris(2-heptoxypropyl)phenol (PubChem CID 67179111) has the molecular formula C36H66O4 and a molecular weight of 562.92 g/mol. Its IUPAC name is 2,3,4-tris(2-heptoxypropyl)phenol.

Molecular Properties

Compound Name2,3,4-tris(2-heptoxypropyl)phenol
PubChem CID67179111
Molecular FormulaC36H66O4
Molecular Weight562.92 g/mol
Exact Mass562.50
IUPAC Name2,3,4-tris(2-heptoxypropyl)phenol
SMILESCCCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCCCC)c1CC(C)OCCCCCCC
InChIInChI=1S/C36H66O4/c1-7-10-13-16-19-24-38-30(4)27-33-22-23-36(37)35(29-32(6)40-26-21-18-15-12-9-3)34(33)28-31(5)39-25-20-17-14-11-8-2/h22-23,30-32,37H,7-21,24-29H2,1-6H3
InChIKeyJMCFWIPLGQDCQQ-UHFFFAOYSA-N
XLogP10.15
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds27
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.92
LogP ≤ 510.15
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-pentoxypropyl)phenol
CID 67180575
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
3,4-diheptyl-2-hexylphenol
CID 66866250
2,3-bis(dihexoxymethyl)phenol
CID 151229465
1-hexan-2-yloxydecane
CID 57029724
2,3-dihexylbenzene-1,4-diol
CID 69329716
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-heptoxypropyl)phenol?
The IUPAC name of 2,3,4-tris(2-heptoxypropyl)phenol (CID 67179111) is 2,3,4-tris(2-heptoxypropyl)phenol.
What is the SMILES notation for 2,3,4-tris(2-heptoxypropyl)phenol?
The canonical SMILES for 2,3,4-tris(2-heptoxypropyl)phenol is CCCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCCCC)c1CC(C)OCCCCCCC.
What is the InChIKey of 2,3,4-tris(2-heptoxypropyl)phenol?
The InChIKey is JMCFWIPLGQDCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H66O4/c1-7-10-13-16-19-24-38-30(4)27-33-22-23-36(37)35(29-32(6)40-26-21-18-15-12-9-3)34(33)28-31(5)39-25-20-17-14-11-8-2/h22-23,30-32,37H,7-21,24-29H2,1-6H3.
What are the key properties of 2,3,4-tris(2-heptoxypropyl)phenol?
2,3,4-tris(2-heptoxypropyl)phenol has a molecular weight of 562.92 g/mol, XLogP of 10.15, 27 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-heptoxypropyl)phenol is sourced from PubChem (CID 67179111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).