2,4,6-triheptylphenol

C27H48O — CID 139692303

IUPAC2,4,6-triheptylphenol
SMILESCCCCCCCc1cc(CCCCCCC)c(O)c(CCCCCCC)c1
InChIInChI=1S/C27H48O/c1-4-7-10-13-16-19-24-22-25(20-17-14-11-8-5-2)27(28)26(23-24)21-18-15-12-9-6-3/h22-23,28H,4-21H2,1-3H3
InChIKeyUTZRENUPCPABEA-UHFFFAOYSA-N
MW388.68 g/mol
LogP8.93
Rot. Bonds18

About 2,4,6-triheptylphenol

2,4,6-triheptylphenol (PubChem CID 139692303) has the molecular formula C27H48O and a molecular weight of 388.68 g/mol. Its IUPAC name is 2,4,6-triheptylphenol.

Molecular Properties

Compound Name2,4,6-triheptylphenol
PubChem CID139692303
Molecular FormulaC27H48O
Molecular Weight388.68 g/mol
Exact Mass388.37
IUPAC Name2,4,6-triheptylphenol
SMILESCCCCCCCc1cc(CCCCCCC)c(O)c(CCCCCCC)c1
InChIInChI=1S/C27H48O/c1-4-7-10-13-16-19-24-22-25(20-17-14-11-8-5-2)27(28)26(23-24)21-18-15-12-9-6-3/h22-23,28H,4-21H2,1-3H3
InChIKeyUTZRENUPCPABEA-UHFFFAOYSA-N
XLogP8.93
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.68
LogP ≤ 58.93
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

4-butyl-2,6-didodecylphenol
CID 66619638
2-ethyl-4-heptyl-6-pentylphenol
CID 66879967
2-butyl-4-pentyl-6-propylphenol
CID 66878895
2-butyl-6-ethyl-4-pentylphenol
CID 66879170
2,4,6-tris[10-(didecylamino)decyl]phenol
CID 150630687
2-(methylaminomethyl)-4,6-di(nonyl)phenol
CID 23346792
2,6-diethyl-4-pentylphenol
CID 66879488
2,4,6-tributylphenol;zirconium(2+);dichloride
CID 174692892
2-ethyl-6-pentyl-4-propylphenol
CID 66878892
2-(2-hydroxy-3,5-dioctadecylphenyl)sulfanyl-4,6-dioctadecylphenol
CID 21499299
2,6-di(tridecyl)benzene-1,4-diol
CID 19033571
2,6-di(undecyl)benzene-1,4-diol
CID 139946395

Frequently Asked Questions

What is the IUPAC name of 2,4,6-triheptylphenol?
The IUPAC name of 2,4,6-triheptylphenol (CID 139692303) is 2,4,6-triheptylphenol.
What is the SMILES notation for 2,4,6-triheptylphenol?
The canonical SMILES for 2,4,6-triheptylphenol is CCCCCCCc1cc(CCCCCCC)c(O)c(CCCCCCC)c1.
What is the InChIKey of 2,4,6-triheptylphenol?
The InChIKey is UTZRENUPCPABEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48O/c1-4-7-10-13-16-19-24-22-25(20-17-14-11-8-5-2)27(28)26(23-24)21-18-15-12-9-6-3/h22-23,28H,4-21H2,1-3H3.
What are the key properties of 2,4,6-triheptylphenol?
2,4,6-triheptylphenol has a molecular weight of 388.68 g/mol, XLogP of 8.93, 18 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triheptylphenol is sourced from PubChem (CID 139692303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).