5-octadecylbenzene-1,3-diol

C24H42O2 — CID 86178407

IUPAC5-octadecylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(26)20-22/h19-21,25-26H,2-18H2,1H3
InChIKeyDIYZHCBFGMXRHF-UHFFFAOYSA-N
MW362.60 g/mol
LogP7.90
Rot. Bonds17

About 5-octadecylbenzene-1,3-diol

5-octadecylbenzene-1,3-diol (PubChem CID 86178407) has the molecular formula C24H42O2 and a molecular weight of 362.60 g/mol. Its IUPAC name is 5-octadecylbenzene-1,3-diol.

Molecular Properties

Compound Name5-octadecylbenzene-1,3-diol
PubChem CID86178407
Molecular FormulaC24H42O2
Molecular Weight362.60 g/mol
Exact Mass362.32
IUPAC Name5-octadecylbenzene-1,3-diol
SMILESCCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1
InChIInChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(26)20-22/h19-21,25-26H,2-18H2,1H3
InChIKeyDIYZHCBFGMXRHF-UHFFFAOYSA-N
XLogP7.90
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.60
LogP ≤ 57.90
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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Frequently Asked Questions

What is the IUPAC name of 5-octadecylbenzene-1,3-diol?
The IUPAC name of 5-octadecylbenzene-1,3-diol (CID 86178407) is 5-octadecylbenzene-1,3-diol.
What is the SMILES notation for 5-octadecylbenzene-1,3-diol?
The canonical SMILES for 5-octadecylbenzene-1,3-diol is CCCCCCCCCCCCCCCCCCc1cc(O)cc(O)c1.
What is the InChIKey of 5-octadecylbenzene-1,3-diol?
The InChIKey is DIYZHCBFGMXRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22-19-23(25)21-24(26)20-22/h19-21,25-26H,2-18H2,1H3.
What are the key properties of 5-octadecylbenzene-1,3-diol?
5-octadecylbenzene-1,3-diol has a molecular weight of 362.60 g/mol, XLogP of 7.90, 17 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecylbenzene-1,3-diol is sourced from PubChem (CID 86178407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).