2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate

C22H42O8S — CID 123847090

IUPAC2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC1CC2CC(C1)CC(C)(OCCOCCOCCOCCOCCOS(C)(=O)=O)C2
InChIInChI=1S/C22H42O8S/c1-19-14-20-16-21(15-19)18-22(2,17-20)29-12-10-27-8-6-25-4-5-26-7-9-28-11-13-30-31(3,23)24/h19-21H,4-18H2,1-3H3
InChIKeyCDKKRCUSJLQAAD-UHFFFAOYSA-N
MW466.64 g/mol
LogP2.65
Rot. Bonds17

About 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate

2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 123847090) has the molecular formula C22H42O8S and a molecular weight of 466.64 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID123847090
Molecular FormulaC22H42O8S
Molecular Weight466.64 g/mol
Exact Mass466.26
IUPAC Name2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC1CC2CC(C1)CC(C)(OCCOCCOCCOCCOCCOS(C)(=O)=O)C2
InChIInChI=1S/C22H42O8S/c1-19-14-20-16-21(15-19)18-22(2,17-20)29-12-10-27-8-6-25-4-5-26-7-9-28-11-13-30-31(3,23)24/h19-21H,4-18H2,1-3H3
InChIKeyCDKKRCUSJLQAAD-UHFFFAOYSA-N
XLogP2.65
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.64
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 123847090) is 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is CC1CC2CC(C1)CC(C)(OCCOCCOCCOCCOCCOS(C)(=O)=O)C2.
What is the InChIKey of 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is CDKKRCUSJLQAAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42O8S/c1-19-14-20-16-21(15-19)18-22(2,17-20)29-12-10-27-8-6-25-4-5-26-7-9-28-11-13-30-31(3,23)24/h19-21H,4-18H2,1-3H3.
What are the key properties of 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 466.64 g/mol, XLogP of 2.65, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 123847090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).