2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C13H22O — CID 15410423

IUPAC2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCCOCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-4-14-8-7-10-5-6-11-9-12(10)13(11,2)3/h5,11-12H,4,6-9H2,1-3H3
InChIKeyBTGKJTKHFJWYAZ-UHFFFAOYSA-N
MW194.32 g/mol
LogP3.41
Rot. Bonds4

About 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene

2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 15410423) has the molecular formula C13H22O and a molecular weight of 194.32 g/mol. Its IUPAC name is 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID15410423
Molecular FormulaC13H22O
Molecular Weight194.32 g/mol
Exact Mass194.17
IUPAC Name2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCCOCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C13H22O/c1-4-14-8-7-10-5-6-11-9-12(10)13(11,2)3/h5,11-12H,4,6-9H2,1-3H3
InChIKeyBTGKJTKHFJWYAZ-UHFFFAOYSA-N
XLogP3.41
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 15410423) is 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is CCOCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is BTGKJTKHFJWYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O/c1-4-14-8-7-10-5-6-11-9-12(10)13(11,2)3/h5,11-12H,4,6-9H2,1-3H3.
What are the key properties of 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 194.32 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethyl)-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 15410423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).