7-pentan-3-yl-2,5-dihydrooxepine

C11H18O — CID 69493726

IUPAC7-pentan-3-yl-2,5-dihydrooxepine
SMILESCCC(CC)C1=CCC=CCO1
InChIInChI=1S/C11H18O/c1-3-10(4-2)11-8-6-5-7-9-12-11/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyDIVHMXUGDQLIPO-UHFFFAOYSA-N
MW166.26 g/mol
LogP3.28
Rot. Bonds3

About 7-pentan-3-yl-2,5-dihydrooxepine

7-pentan-3-yl-2,5-dihydrooxepine (PubChem CID 69493726) has the molecular formula C11H18O and a molecular weight of 166.26 g/mol. Its IUPAC name is 7-pentan-3-yl-2,5-dihydrooxepine.

Molecular Properties

Compound Name7-pentan-3-yl-2,5-dihydrooxepine
PubChem CID69493726
Molecular FormulaC11H18O
Molecular Weight166.26 g/mol
Exact Mass166.14
IUPAC Name7-pentan-3-yl-2,5-dihydrooxepine
SMILESCCC(CC)C1=CCC=CCO1
InChIInChI=1S/C11H18O/c1-3-10(4-2)11-8-6-5-7-9-12-11/h5,7-8,10H,3-4,6,9H2,1-2H3
InChIKeyDIVHMXUGDQLIPO-UHFFFAOYSA-N
XLogP3.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-pentan-3-yl-2,5-dihydrooxepine?
The IUPAC name of 7-pentan-3-yl-2,5-dihydrooxepine (CID 69493726) is 7-pentan-3-yl-2,5-dihydrooxepine.
What is the SMILES notation for 7-pentan-3-yl-2,5-dihydrooxepine?
The canonical SMILES for 7-pentan-3-yl-2,5-dihydrooxepine is CCC(CC)C1=CCC=CCO1.
What is the InChIKey of 7-pentan-3-yl-2,5-dihydrooxepine?
The InChIKey is DIVHMXUGDQLIPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O/c1-3-10(4-2)11-8-6-5-7-9-12-11/h5,7-8,10H,3-4,6,9H2,1-2H3.
What are the key properties of 7-pentan-3-yl-2,5-dihydrooxepine?
7-pentan-3-yl-2,5-dihydrooxepine has a molecular weight of 166.26 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-pentan-3-yl-2,5-dihydrooxepine is sourced from PubChem (CID 69493726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).