5-decyl-2-oxabicyclo[2.2.1]hept-5-ene

C16H28O — CID 22020029

IUPAC5-decyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCCCCCCCCCC1=CC2CC1CO2
InChIInChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-14-11-16-12-15(14)13-17-16/h11,15-16H,2-10,12-13H2,1H3
InChIKeyTWJOCANYIWBHGW-UHFFFAOYSA-N
MW236.40 g/mol
LogP4.86
Rot. Bonds9

About 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene

5-decyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 22020029) has the molecular formula C16H28O and a molecular weight of 236.40 g/mol. Its IUPAC name is 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name5-decyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID22020029
Molecular FormulaC16H28O
Molecular Weight236.40 g/mol
Exact Mass236.21
IUPAC Name5-decyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCCCCCCCCCC1=CC2CC1CO2
InChIInChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-14-11-16-12-15(14)13-17-16/h11,15-16H,2-10,12-13H2,1H3
InChIKeyTWJOCANYIWBHGW-UHFFFAOYSA-N
XLogP4.86
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 22020029) is 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene is CCCCCCCCCCC1=CC2CC1CO2.
What is the InChIKey of 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is TWJOCANYIWBHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28O/c1-2-3-4-5-6-7-8-9-10-14-11-16-12-15(14)13-17-16/h11,15-16H,2-10,12-13H2,1H3.
What are the key properties of 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene?
5-decyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 236.40 g/mol, XLogP of 4.86, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-decyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 22020029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).