2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate

C13H22O5S — CID 90326535

IUPAC2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCC1CC2C=CC1C2
InChIInChI=1S/C13H22O5S/c1-19(14,15)18-7-6-16-4-5-17-10-13-9-11-2-3-12(13)8-11/h2-3,11-13H,4-10H2,1H3
InChIKeyRIADHVJUAJKIDI-UHFFFAOYSA-N
MW290.38 g/mol
LogP1.21
Rot. Bonds9

About 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate

2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate (PubChem CID 90326535) has the molecular formula C13H22O5S and a molecular weight of 290.38 g/mol. Its IUPAC name is 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate
PubChem CID90326535
Molecular FormulaC13H22O5S
Molecular Weight290.38 g/mol
Exact Mass290.12
IUPAC Name2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCC1CC2C=CC1C2
InChIInChI=1S/C13H22O5S/c1-19(14,15)18-7-6-16-4-5-17-10-13-9-11-2-3-12(13)8-11/h2-3,11-13H,4-10H2,1H3
InChIKeyRIADHVJUAJKIDI-UHFFFAOYSA-N
XLogP1.21
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate (CID 90326535) is 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCC1CC2C=CC1C2.
What is the InChIKey of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate?
The InChIKey is RIADHVJUAJKIDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O5S/c1-19(14,15)18-7-6-16-4-5-17-10-13-9-11-2-3-12(13)8-11/h2-3,11-13H,4-10H2,1H3.
What are the key properties of 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate?
2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate has a molecular weight of 290.38 g/mol, XLogP of 1.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 90326535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).