2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

C17H30O3 — CID 70847900

IUPAC2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCOCCOC(C)COCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C17H30O3/c1-13(20-10-9-18-4)12-19-8-7-14-5-6-15-11-16(14)17(15,2)3/h5,13,15-16H,6-12H2,1-4H3
InChIKeyRWUBZTDLYUSQKH-UHFFFAOYSA-N
MW282.42 g/mol
LogP3.44
Rot. Bonds9

About 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene

2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene (PubChem CID 70847900) has the molecular formula C17H30O3 and a molecular weight of 282.42 g/mol. Its IUPAC name is 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene.

Molecular Properties

Compound Name2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
PubChem CID70847900
Molecular FormulaC17H30O3
Molecular Weight282.42 g/mol
Exact Mass282.22
IUPAC Name2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene
SMILESCOCCOC(C)COCCC1=CCC2CC1C2(C)C
InChIInChI=1S/C17H30O3/c1-13(20-10-9-18-4)12-19-8-7-14-5-6-15-11-16(14)17(15,2)3/h5,13,15-16H,6-12H2,1-4H3
InChIKeyRWUBZTDLYUSQKH-UHFFFAOYSA-N
XLogP3.44
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.42
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The IUPAC name of 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene (CID 70847900) is 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene.
What is the SMILES notation for 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The canonical SMILES for 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene is COCCOC(C)COCCC1=CCC2CC1C2(C)C.
What is the InChIKey of 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
The InChIKey is RWUBZTDLYUSQKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O3/c1-13(20-10-9-18-4)12-19-8-7-14-5-6-15-11-16(14)17(15,2)3/h5,13,15-16H,6-12H2,1-4H3.
What are the key properties of 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene?
2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene has a molecular weight of 282.42 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-methoxyethoxy)propoxy]ethyl]-6,6-dimethylbicyclo[3.1.1]hept-2-ene is sourced from PubChem (CID 70847900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).