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

C51H96O4 — CID 67180987

IUPAC2,3,4-tris(2-dodecoxypropyl)phenol
SMILESCCCCCCCCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCCCCCCCCC)c1CC(C)OCCCCCCCCCCCC
InChIInChI=1S/C51H96O4/c1-7-10-13-16-19-22-25-28-31-34-39-53-45(4)42-48-37-38-51(52)50(44-47(6)55-41-36-33-30-27-24-21-18-15-12-9-3)49(48)43-46(5)54-40-35-32-29-26-23-20-17-14-11-8-2/h37-38,45-47,52H,7-36,39-44H2,1-6H3
InChIKeyQEHHZYSMEIKCGZ-UHFFFAOYSA-N
MW773.32 g/mol
LogP16.00
Rot. Bonds42

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

2,3,4-tris(2-dodecoxypropyl)phenol (PubChem CID 67180987) has the molecular formula C51H96O4 and a molecular weight of 773.32 g/mol. Its IUPAC name is 2,3,4-tris(2-dodecoxypropyl)phenol.

Molecular Properties

Compound Name2,3,4-tris(2-dodecoxypropyl)phenol
PubChem CID67180987
Molecular FormulaC51H96O4
Molecular Weight773.32 g/mol
Exact Mass772.73
IUPAC Name2,3,4-tris(2-dodecoxypropyl)phenol
SMILESCCCCCCCCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCCCCCCCCC)c1CC(C)OCCCCCCCCCCCC
InChIInChI=1S/C51H96O4/c1-7-10-13-16-19-22-25-28-31-34-39-53-45(4)42-48-37-38-51(52)50(44-47(6)55-41-36-33-30-27-24-21-18-15-12-9-3)49(48)43-46(5)54-40-35-32-29-26-23-20-17-14-11-8-2/h37-38,45-47,52H,7-36,39-44H2,1-6H3
InChIKeyQEHHZYSMEIKCGZ-UHFFFAOYSA-N
XLogP16.00
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds42
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.32
LogP ≤ 516.00
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-heptoxypropyl)phenol
CID 67179111
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-dodecoxypropyl)phenol?
The IUPAC name of 2,3,4-tris(2-dodecoxypropyl)phenol (CID 67180987) is 2,3,4-tris(2-dodecoxypropyl)phenol.
What is the SMILES notation for 2,3,4-tris(2-dodecoxypropyl)phenol?
The canonical SMILES for 2,3,4-tris(2-dodecoxypropyl)phenol is CCCCCCCCCCCCOC(C)Cc1ccc(O)c(CC(C)OCCCCCCCCCCCC)c1CC(C)OCCCCCCCCCCCC.
What is the InChIKey of 2,3,4-tris(2-dodecoxypropyl)phenol?
The InChIKey is QEHHZYSMEIKCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H96O4/c1-7-10-13-16-19-22-25-28-31-34-39-53-45(4)42-48-37-38-51(52)50(44-47(6)55-41-36-33-30-27-24-21-18-15-12-9-3)49(48)43-46(5)54-40-35-32-29-26-23-20-17-14-11-8-2/h37-38,45-47,52H,7-36,39-44H2,1-6H3.
What are the key properties of 2,3,4-tris(2-dodecoxypropyl)phenol?
2,3,4-tris(2-dodecoxypropyl)phenol has a molecular weight of 773.32 g/mol, XLogP of 16.00, 42 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-dodecoxypropyl)phenol is sourced from PubChem (CID 67180987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).