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

C15H26O6S — CID 172611502

IUPAC2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCC1CC2C=CC1C2
InChIInChI=1S/C15H26O6S/c1-22(16,17)21-9-8-19-5-4-18-6-7-20-12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3
InChIKeyKTRQHBRGLZQMMT-UHFFFAOYSA-N
MW334.43 g/mol
LogP1.22
Rot. Bonds12

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

2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 172611502) has the molecular formula C15H26O6S and a molecular weight of 334.43 g/mol. Its IUPAC name is 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID172611502
Molecular FormulaC15H26O6S
Molecular Weight334.43 g/mol
Exact Mass334.15
IUPAC Name2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCOCC1CC2C=CC1C2
InChIInChI=1S/C15H26O6S/c1-22(16,17)21-9-8-19-5-4-18-6-7-20-12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3
InChIKeyKTRQHBRGLZQMMT-UHFFFAOYSA-N
XLogP1.22
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.43
LogP ≤ 51.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate (CID 172611502) is 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCOCC1CC2C=CC1C2.
What is the InChIKey of 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is KTRQHBRGLZQMMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26O6S/c1-22(16,17)21-9-8-19-5-4-18-6-7-20-12-15-11-13-2-3-14(15)10-13/h2-3,13-15H,4-12H2,1H3.
What are the key properties of 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 334.43 g/mol, XLogP of 1.22, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 172611502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).