5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol

C21H40O2 — CID 10616000

IUPAC5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol
SMILESCCCCCCCCCCCCCC12CCCC(O)(CCC1)O2
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-18-21(22,23-20)19-14-17-20/h22H,2-19H2,1H3
InChIKeyUKUMOTVKLATUMZ-UHFFFAOYSA-N
MW324.55 g/mol
LogP6.50
Rot. Bonds12

About 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol

5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol (PubChem CID 10616000) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol.

Molecular Properties

Compound Name5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol
PubChem CID10616000
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol
SMILESCCCCCCCCCCCCCC12CCCC(O)(CCC1)O2
InChIInChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-18-21(22,23-20)19-14-17-20/h22H,2-19H2,1H3
InChIKeyUKUMOTVKLATUMZ-UHFFFAOYSA-N
XLogP6.50
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 56.50
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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Related Compounds

5-Methyl-9-oxabicyclo[3.3.1]nonan-1-ol
CID 10749426
(1R,3S,5S)-3-methyl-9-oxabicyclo[3.3.1]nonane-1,3-diol
CID 11073870
5-Butyl-9-oxabicyclo[3.3.1]nonan-1-ol
CID 15710149
5-Tert-butyl-9-oxabicyclo[3.3.1]nonan-1-ol
CID 85585939
(1R,5S)-4,5-dimethyl-9-oxabicyclo[3.3.1]nonan-1-ol
CID 10487362
(2R,3S)-3,6,6-trimethyl-2-(2-methylpropyl)oxan-2-ol
CID 10512245
(1R,5S)-3,5-dimethyl-9-oxabicyclo[3.3.1]nonan-1-ol
CID 10559076
5-Cyclopropyl-9-oxabicyclo[3.3.1]nonan-1-ol
CID 12195164

Frequently Asked Questions

What is the IUPAC name of 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol?
The IUPAC name of 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol (CID 10616000) is 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol.
What is the SMILES notation for 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol?
The canonical SMILES for 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol is CCCCCCCCCCCCCC12CCCC(O)(CCC1)O2.
What is the InChIKey of 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol?
The InChIKey is UKUMOTVKLATUMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40O2/c1-2-3-4-5-6-7-8-9-10-11-12-15-20-16-13-18-21(22,23-20)19-14-17-20/h22H,2-19H2,1H3.
What are the key properties of 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol?
5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol has a molecular weight of 324.55 g/mol, XLogP of 6.50, 12 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tridecyl-9-oxabicyclo[3.3.1]nonan-1-ol is sourced from PubChem (CID 10616000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).