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

C12H20O — CID 22020035

IUPAC5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCCCCCC1=CC2CC1CO2
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-10-7-12-8-11(10)9-13-12/h7,11-12H,2-6,8-9H2,1H3
InChIKeyPCHBRDUTOGNIBK-UHFFFAOYSA-N
MW180.29 g/mol
LogP3.30
Rot. Bonds5

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

5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene (PubChem CID 22020035) has the molecular formula C12H20O and a molecular weight of 180.29 g/mol. Its IUPAC name is 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene.

Molecular Properties

Compound Name5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene
PubChem CID22020035
Molecular FormulaC12H20O
Molecular Weight180.29 g/mol
Exact Mass180.15
IUPAC Name5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene
SMILESCCCCCCC1=CC2CC1CO2
InChIInChI=1S/C12H20O/c1-2-3-4-5-6-10-7-12-8-11(10)9-13-12/h7,11-12H,2-6,8-9H2,1H3
InChIKeyPCHBRDUTOGNIBK-UHFFFAOYSA-N
XLogP3.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.29
LogP ≤ 53.30
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'}

Analyze 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene?
The IUPAC name of 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene (CID 22020035) is 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene.
What is the SMILES notation for 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene?
The canonical SMILES for 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene is CCCCCCC1=CC2CC1CO2.
What is the InChIKey of 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene?
The InChIKey is PCHBRDUTOGNIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O/c1-2-3-4-5-6-10-7-12-8-11(10)9-13-12/h7,11-12H,2-6,8-9H2,1H3.
What are the key properties of 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene?
5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene has a molecular weight of 180.29 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexyl-2-oxabicyclo[2.2.1]hept-5-ene is sourced from PubChem (CID 22020035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).