3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol

C31H56O4 — CID 154641761

IUPAC3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol
SMILESCCCCCCCCCCCCCCCCCCC(CC)COCC(O)COc1cccc(O)c1
InChIInChI=1S/C31H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(4-2)25-34-26-30(33)27-35-31-23-20-22-29(32)24-31/h20,22-24,28,30,32-33H,3-19,21,25-27H2,1-2H3
InChIKeyZOPZWFVUFAAHAM-UHFFFAOYSA-N
MW492.79 g/mol
LogP8.83
Rot. Bonds25

About 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol

3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol (PubChem CID 154641761) has the molecular formula C31H56O4 and a molecular weight of 492.79 g/mol. Its IUPAC name is 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol.

Molecular Properties

Compound Name3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol
PubChem CID154641761
Molecular FormulaC31H56O4
Molecular Weight492.79 g/mol
Exact Mass492.42
IUPAC Name3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol
SMILESCCCCCCCCCCCCCCCCCCC(CC)COCC(O)COc1cccc(O)c1
InChIInChI=1S/C31H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(4-2)25-34-26-30(33)27-35-31-23-20-22-29(32)24-31/h20,22-24,28,30,32-33H,3-19,21,25-27H2,1-2H3
InChIKeyZOPZWFVUFAAHAM-UHFFFAOYSA-N
XLogP8.83
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.79
LogP ≤ 58.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(2-ethylbutoxy)-2-hydroxypropoxy]phenol
CID 154641760
3-(2-hydroxy-3-tetradecoxypropoxy)phenol
CID 154641775
3-(3-butan-2-yloxy-2-hydroxypropoxy)phenol
CID 141158658
1-ethyl-3-(2-ethylheptoxy)benzene
CID 54140659
3-dodecoxyphenol
CID 15719132
2-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-5-[(2S)-3-[(2R)-2-ethylhexoxy]-2-hydroxypropoxy]phenol
CID 137157412
1-(3-chlorophenoxy)undecan-2-ol
CID 105084879
3-(2-ethyloctoxy)propane-1,2-diol
CID 23105906
CID 88753128
CID 88753128
1-phenoxytetradecan-2-ol
CID 11609222
1-(3-aminophenoxy)-3-pentoxypropan-2-ol
CID 55055260
1-[3-(aminomethyl)phenoxy]-3-heptoxypropan-2-ol
CID 43531590

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol?
The IUPAC name of 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol (CID 154641761) is 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol.
What is the SMILES notation for 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol?
The canonical SMILES for 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol is CCCCCCCCCCCCCCCCCCC(CC)COCC(O)COc1cccc(O)c1.
What is the InChIKey of 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol?
The InChIKey is ZOPZWFVUFAAHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H56O4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-28(4-2)25-34-26-30(33)27-35-31-23-20-22-29(32)24-31/h20,22-24,28,30,32-33H,3-19,21,25-27H2,1-2H3.
What are the key properties of 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol?
3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol has a molecular weight of 492.79 g/mol, XLogP of 8.83, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-ethylicosoxy)-2-hydroxypropoxy]phenol is sourced from PubChem (CID 154641761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).