6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene

C13H20O — CID 89281159

IUPAC6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene
SMILESCCCCOC1C2=CC(CC)=CC1C2
InChIInChI=1S/C13H20O/c1-3-5-6-14-13-11-7-10(4-2)8-12(13)9-11/h7-8,11,13H,3-6,9H2,1-2H3
InChIKeyDMKUJCNIPKHCKP-UHFFFAOYSA-N
MW192.30 g/mol
LogP3.47
Rot. Bonds5

About 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene

6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene (PubChem CID 89281159) has the molecular formula C13H20O and a molecular weight of 192.30 g/mol. Its IUPAC name is 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene.

Molecular Properties

Compound Name6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene
PubChem CID89281159
Molecular FormulaC13H20O
Molecular Weight192.30 g/mol
Exact Mass192.15
IUPAC Name6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene
SMILESCCCCOC1C2=CC(CC)=CC1C2
InChIInChI=1S/C13H20O/c1-3-5-6-14-13-11-7-10(4-2)8-12(13)9-11/h7-8,11,13H,3-6,9H2,1-2H3
InChIKeyDMKUJCNIPKHCKP-UHFFFAOYSA-N
XLogP3.47
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.30
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene?
The IUPAC name of 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene (CID 89281159) is 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene.
What is the SMILES notation for 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene?
The canonical SMILES for 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene is CCCCOC1C2=CC(CC)=CC1C2.
What is the InChIKey of 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene?
The InChIKey is DMKUJCNIPKHCKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O/c1-3-5-6-14-13-11-7-10(4-2)8-12(13)9-11/h7-8,11,13H,3-6,9H2,1-2H3.
What are the key properties of 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene?
6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene has a molecular weight of 192.30 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butoxy-3-ethylbicyclo[3.1.1]hepta-1,3-diene is sourced from PubChem (CID 89281159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).