5-icosylbenzene-1,3-diol

C26H46O2 — CID 15775324

IUPAC5-icosylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3
InChIKeyJCDQIGVVGKBORW-UHFFFAOYSA-N
MW390.65 g/mol
LogP8.68
Rot. Bonds19

About 5-icosylbenzene-1,3-diol

5-icosylbenzene-1,3-diol (PubChem CID 15775324) has the molecular formula C26H46O2 and a molecular weight of 390.65 g/mol. Its IUPAC name is 5-icosylbenzene-1,3-diol.

Molecular Properties

Compound Name5-icosylbenzene-1,3-diol
PubChem CID15775324
Molecular FormulaC26H46O2
Molecular Weight390.65 g/mol
Exact Mass390.35
IUPAC Name5-icosylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3
InChIKeyJCDQIGVVGKBORW-UHFFFAOYSA-N
XLogP8.68
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds19
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.65
LogP ≤ 58.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-pentacosylbenzene-1,3-diol
CID 159617875
CID 175718629
CID 175718629
5-[(E)-pentadec-8-enyl]benzene-1,3-diol
CID 6916254
5-[6-(3,5-dihydroxyphenyl)hexyl]benzene-1,3-diol
CID 71394044
5-[18-(3,5-dihydroxyphenyl)octadecyl]benzene-1,3-diol
CID 101039631
3-ethyl-5-pentylphenol
CID 130224031
3,5-dibutylphenol
CID 15936149
5-[(E)-heptadec-4-enyl]benzene-1,3-diol
CID 11348570
5-[(E)-pentadec-10-enyl]benzene-1,3-diol
CID 101304434
5-tridec-8-enylbenzene-1,3-diol
CID 53436336
1,3-dimethoxy-5-pentylbenzene;5-pentylbenzene-1,3-diol
CID 162222442
5-(5,5,5-trideuteriopentyl)benzene-1,3-diol
CID 11286856

Frequently Asked Questions

What is the IUPAC name of 5-icosylbenzene-1,3-diol?
The IUPAC name of 5-icosylbenzene-1,3-diol (CID 15775324) is 5-icosylbenzene-1,3-diol.
What is the SMILES notation for 5-icosylbenzene-1,3-diol?
The canonical SMILES for 5-icosylbenzene-1,3-diol is CCCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-icosylbenzene-1,3-diol?
The InChIKey is JCDQIGVVGKBORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H46O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-21-25(27)23-26(28)22-24/h21-23,27-28H,2-20H2,1H3.
What are the key properties of 5-icosylbenzene-1,3-diol?
5-icosylbenzene-1,3-diol has a molecular weight of 390.65 g/mol, XLogP of 8.68, 19 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-icosylbenzene-1,3-diol is sourced from PubChem (CID 15775324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).