2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate

C23H44O9S — CID 163608342

IUPAC2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC1CC2CCCC(OCCOCCOCCOCCOCCOCCOS(C)(=O)=O)(C1)C2
InChIInChI=1S/C23H44O9S/c1-21-18-22-4-3-5-23(19-21,20-22)31-16-14-29-12-10-27-8-6-26-7-9-28-11-13-30-15-17-32-33(2,24)25/h21-22H,3-20H2,1-2H3
InChIKeyHDTBTMIBHZBPNP-UHFFFAOYSA-N
MW496.66 g/mol
LogP2.42
Rot. Bonds20

About 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate

2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 163608342) has the molecular formula C23H44O9S and a molecular weight of 496.66 g/mol. Its IUPAC name is 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID163608342
Molecular FormulaC23H44O9S
Molecular Weight496.66 g/mol
Exact Mass496.27
IUPAC Name2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
SMILESCC1CC2CCCC(OCCOCCOCCOCCOCCOCCOS(C)(=O)=O)(C1)C2
InChIInChI=1S/C23H44O9S/c1-21-18-22-4-3-5-23(19-21,20-22)31-16-14-29-12-10-27-8-6-26-7-9-28-11-13-30-15-17-32-33(2,24)25/h21-22H,3-20H2,1-2H3
InChIKeyHDTBTMIBHZBPNP-UHFFFAOYSA-N
XLogP2.42
TPSA98.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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Related Compounds

2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 163654965
2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013927
2-[2-[2-[2-[2-[2-(1-adamantyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate
CID 90013877
tert-butyl N-methyl-N-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethyl]carbamate
CID 166800863
3-methylbicyclo[3.3.1]nonane-1-carbaldehyde
CID 123691668
2-(2-methoxyethoxy)ethyl methanesulfonate
CID 3815654
N-[2-[2-[2-[(3,5-dimethyl-1-bicyclo[5.1.1]nonanyl)oxy]ethoxy]ethoxy]ethyl]-4-hydroxybutanamide
CID 166943535
2-[2-[[2-(3-methyl-1-bicyclo[3.3.1]nonanyl)acetyl]amino]ethoxy]ethyl hypochlorite
CID 129058819
1-(methoxymethyl)-3-methylbicyclo[3.3.1]nonane
CID 139399772
tert-butyl 1-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethoxy]cyclopentane-1-carboxylate
CID 122573455
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
2-[2-[2-(2-bicyclo[2.2.1]hept-5-enylmethoxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 172611502

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate (CID 163608342) is 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is CC1CC2CCCC(OCCOCCOCCOCCOCCOCCOS(C)(=O)=O)(C1)C2.
What is the InChIKey of 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is HDTBTMIBHZBPNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44O9S/c1-21-18-22-4-3-5-23(19-21,20-22)31-16-14-29-12-10-27-8-6-26-7-9-28-11-13-30-15-17-32-33(2,24)25/h21-22H,3-20H2,1-2H3.
What are the key properties of 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 496.66 g/mol, XLogP of 2.42, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[2-[2-[2-[(3-methyl-1-bicyclo[3.3.1]nonanyl)oxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 163608342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).