5-octadecoxybicyclo[2.2.1]heptan-2-ol

C25H48O2 — CID 173215531

IUPAC5-octadecoxybicyclo[2.2.1]heptan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOC1CC2CC1CC2O
InChIInChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-21-22-19-23(25)20-24(22)26/h22-26H,2-21H2,1H3
InChIKeyCJNQCTIBFFRVKP-UHFFFAOYSA-N
MW380.66 g/mol
LogP7.42
Rot. Bonds18

About 5-octadecoxybicyclo[2.2.1]heptan-2-ol

5-octadecoxybicyclo[2.2.1]heptan-2-ol (PubChem CID 173215531) has the molecular formula C25H48O2 and a molecular weight of 380.66 g/mol. Its IUPAC name is 5-octadecoxybicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name5-octadecoxybicyclo[2.2.1]heptan-2-ol
PubChem CID173215531
Molecular FormulaC25H48O2
Molecular Weight380.66 g/mol
Exact Mass380.37
IUPAC Name5-octadecoxybicyclo[2.2.1]heptan-2-ol
SMILESCCCCCCCCCCCCCCCCCCOC1CC2CC1CC2O
InChIInChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-21-22-19-23(25)20-24(22)26/h22-26H,2-21H2,1H3
InChIKeyCJNQCTIBFFRVKP-UHFFFAOYSA-N
XLogP7.42
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds18
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.66
LogP ≤ 57.42
H-Bond Donors ≤ 51
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-octadecoxybicyclo[2.2.1]heptan-2-ol?
The IUPAC name of 5-octadecoxybicyclo[2.2.1]heptan-2-ol (CID 173215531) is 5-octadecoxybicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for 5-octadecoxybicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for 5-octadecoxybicyclo[2.2.1]heptan-2-ol is CCCCCCCCCCCCCCCCCCOC1CC2CC1CC2O.
What is the InChIKey of 5-octadecoxybicyclo[2.2.1]heptan-2-ol?
The InChIKey is CJNQCTIBFFRVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-27-25-21-22-19-23(25)20-24(22)26/h22-26H,2-21H2,1H3.
What are the key properties of 5-octadecoxybicyclo[2.2.1]heptan-2-ol?
5-octadecoxybicyclo[2.2.1]heptan-2-ol has a molecular weight of 380.66 g/mol, XLogP of 7.42, 18 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-octadecoxybicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 173215531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).