3-propylbicyclo[4.2.0]octa-1(6),2,4-triene

C11H14 — CID 59134563

IUPAC3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCc1ccc2c(c1)CC2
InChIInChI=1S/C11H14/c1-2-3-9-4-5-10-6-7-11(10)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMKKQLFUMEBHASB-UHFFFAOYSA-N
MW146.23 g/mol
LogP2.74
Rot. Bonds2

About 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene

3-propylbicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 59134563) has the molecular formula C11H14 and a molecular weight of 146.23 g/mol. Its IUPAC name is 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID59134563
Molecular FormulaC11H14
Molecular Weight146.23 g/mol
Exact Mass146.11
IUPAC Name3-propylbicyclo[4.2.0]octa-1(6),2,4-triene
SMILESCCCc1ccc2c(c1)CC2
InChIInChI=1S/C11H14/c1-2-3-9-4-5-10-6-7-11(10)8-9/h4-5,8H,2-3,6-7H2,1H3
InChIKeyMKKQLFUMEBHASB-UHFFFAOYSA-N
XLogP2.74
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500146.23
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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3-propyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ol
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3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
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Frequently Asked Questions

What is the IUPAC name of 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene (CID 59134563) is 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene is CCCc1ccc2c(c1)CC2.
What is the InChIKey of 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is MKKQLFUMEBHASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14/c1-2-3-9-4-5-10-6-7-11(10)8-9/h4-5,8H,2-3,6-7H2,1H3.
What are the key properties of 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene?
3-propylbicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 146.23 g/mol, XLogP of 2.74, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propylbicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 59134563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).