2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate

C17H30O5S — CID 90013517

IUPAC2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30O5S/c1-23(18,19)22-7-6-21-5-4-20-3-2-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3
InChIKeyLSHHVDJMQFCDOA-UHFFFAOYSA-N
MW346.49 g/mol
LogP2.60
Rot. Bonds10

About 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate

2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate (PubChem CID 90013517) has the molecular formula C17H30O5S and a molecular weight of 346.49 g/mol. Its IUPAC name is 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate
PubChem CID90013517
Molecular FormulaC17H30O5S
Molecular Weight346.49 g/mol
Exact Mass346.18
IUPAC Name2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate
SMILESCS(=O)(=O)OCCOCCOCCC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C17H30O5S/c1-23(18,19)22-7-6-21-5-4-20-3-2-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3
InChIKeyLSHHVDJMQFCDOA-UHFFFAOYSA-N
XLogP2.60
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate?
The IUPAC name of 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate (CID 90013517) is 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate is CS(=O)(=O)OCCOCCOCCC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate?
The InChIKey is LSHHVDJMQFCDOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30O5S/c1-23(18,19)22-7-6-21-5-4-20-3-2-17-11-14-8-15(12-17)10-16(9-14)13-17/h14-16H,2-13H2,1H3.
What are the key properties of 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate?
2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate has a molecular weight of 346.49 g/mol, XLogP of 2.60, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(1-adamantyl)ethoxy]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 90013517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).