6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

C12H18O2 — CID 13182340

IUPAC6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCCCC1=CC2CC(=O)CC1O2
InChIInChI=1S/C12H18O2/c1-2-3-4-5-9-6-11-7-10(13)8-12(9)14-11/h6,11-12H,2-5,7-8H2,1H3
InChIKeyPUCZWWNQDLSREK-UHFFFAOYSA-N
MW194.27 g/mol
LogP2.62
Rot. Bonds4

About 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one

6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (PubChem CID 13182340) has the molecular formula C12H18O2 and a molecular weight of 194.27 g/mol. Its IUPAC name is 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.

Molecular Properties

Compound Name6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
PubChem CID13182340
Molecular FormulaC12H18O2
Molecular Weight194.27 g/mol
Exact Mass194.13
IUPAC Name6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
SMILESCCCCCC1=CC2CC(=O)CC1O2
InChIInChI=1S/C12H18O2/c1-2-3-4-5-9-6-11-7-10(13)8-12(9)14-11/h6,11-12H,2-5,7-8H2,1H3
InChIKeyPUCZWWNQDLSREK-UHFFFAOYSA-N
XLogP2.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.27
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one 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 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The IUPAC name of 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one (CID 13182340) is 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one.
What is the SMILES notation for 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The canonical SMILES for 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is CCCCCC1=CC2CC(=O)CC1O2.
What is the InChIKey of 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
The InChIKey is PUCZWWNQDLSREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O2/c1-2-3-4-5-9-6-11-7-10(13)8-12(9)14-11/h6,11-12H,2-5,7-8H2,1H3.
What are the key properties of 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one?
6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one has a molecular weight of 194.27 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-pentyl-8-oxabicyclo[3.2.1]oct-6-en-3-one is sourced from PubChem (CID 13182340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).