3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol

C22H30O3 — CID 22559423

IUPAC3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
SMILESCCCCCc1cc(O)cc(Oc2cc(O)cc(CCCCC)c2)c1
InChIInChI=1S/C22H30O3/c1-3-5-7-9-17-11-19(23)15-21(13-17)25-22-14-18(10-8-6-4-2)12-20(24)16-22/h11-16,23-24H,3-10H2,1-2H3
InChIKeyKLLNJXAOXFBNKY-UHFFFAOYSA-N
MW342.48 g/mol
LogP6.36
Rot. Bonds10

About 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol

3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol (PubChem CID 22559423) has the molecular formula C22H30O3 and a molecular weight of 342.48 g/mol. Its IUPAC name is 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol.

Molecular Properties

Compound Name3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
PubChem CID22559423
Molecular FormulaC22H30O3
Molecular Weight342.48 g/mol
Exact Mass342.22
IUPAC Name3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol
SMILESCCCCCc1cc(O)cc(Oc2cc(O)cc(CCCCC)c2)c1
InChIInChI=1S/C22H30O3/c1-3-5-7-9-17-11-19(23)15-21(13-17)25-22-14-18(10-8-6-4-2)12-20(24)16-22/h11-16,23-24H,3-10H2,1-2H3
InChIKeyKLLNJXAOXFBNKY-UHFFFAOYSA-N
XLogP6.36
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-ethoxy-5-octadecylphenol
CID 118876083
CID 175718629
CID 175718629
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
4-(3-hydroxy-5-undecylphenoxy)benzenesulfonic acid
CID 101295622
4-(3-dodecyl-5-hydroxyphenoxy)benzenesulfonic acid
CID 101296102
4-(3-hydroxy-5-octylphenoxy)benzenesulfonic acid
CID 101294049
5-pentacosylbenzene-1,3-diol
CID 159617875
5-icosylbenzene-1,3-diol
CID 15775324
3-butyl-5-methoxyphenol
CID 12836529
3-ethyl-5-pentylphenol
CID 130224031
3,5-dibutylphenol
CID 15936149
3-butyl-5-propylphenol
CID 69337384

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol?
The IUPAC name of 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol (CID 22559423) is 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol.
What is the SMILES notation for 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol?
The canonical SMILES for 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol is CCCCCc1cc(O)cc(Oc2cc(O)cc(CCCCC)c2)c1.
What is the InChIKey of 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol?
The InChIKey is KLLNJXAOXFBNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O3/c1-3-5-7-9-17-11-19(23)15-21(13-17)25-22-14-18(10-8-6-4-2)12-20(24)16-22/h11-16,23-24H,3-10H2,1-2H3.
What are the key properties of 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol?
3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol has a molecular weight of 342.48 g/mol, XLogP of 6.36, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-5-pentylphenoxy)-5-pentylphenol is sourced from PubChem (CID 22559423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).