5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene

C12H20 — CID 172628700

IUPAC5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene
SMILESCCC12CCC(C)(C=C(C)C1)C2
InChIInChI=1S/C12H20/c1-4-12-6-5-11(3,9-12)7-10(2)8-12/h7H,4-6,8-9H2,1-3H3
InChIKeyDBVNXXBVNJZXAB-UHFFFAOYSA-N
MW164.29 g/mol
LogP3.92
Rot. Bonds1

About 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene

5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene (PubChem CID 172628700) has the molecular formula C12H20 and a molecular weight of 164.29 g/mol. Its IUPAC name is 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene.

Molecular Properties

Compound Name5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene
PubChem CID172628700
Molecular FormulaC12H20
Molecular Weight164.29 g/mol
Exact Mass164.16
IUPAC Name5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene
SMILESCCC12CCC(C)(C=C(C)C1)C2
InChIInChI=1S/C12H20/c1-4-12-6-5-11(3,9-12)7-10(2)8-12/h7H,4-6,8-9H2,1-3H3
InChIKeyDBVNXXBVNJZXAB-UHFFFAOYSA-N
XLogP3.92
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.29
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene?
The IUPAC name of 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene (CID 172628700) is 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene.
What is the SMILES notation for 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene?
The canonical SMILES for 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene is CCC12CCC(C)(C=C(C)C1)C2.
What is the InChIKey of 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene?
The InChIKey is DBVNXXBVNJZXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20/c1-4-12-6-5-11(3,9-12)7-10(2)8-12/h7H,4-6,8-9H2,1-3H3.
What are the key properties of 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene?
5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene has a molecular weight of 164.29 g/mol, XLogP of 3.92, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-1,3-dimethylbicyclo[3.2.1]oct-2-ene is sourced from PubChem (CID 172628700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).