2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate

C13H28O6S — CID 59271065

IUPAC2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate
SMILESCC(COCCOCC(C)(C)C)OCCOS(C)(=O)=O
InChIInChI=1S/C13H28O6S/c1-12(18-8-9-19-20(5,14)15)10-16-6-7-17-11-13(2,3)4/h12H,6-11H2,1-5H3
InChIKeyBLBYUIJQBBNDHX-UHFFFAOYSA-N
MW312.43 g/mol
LogP1.45
Rot. Bonds11

About 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate

2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate (PubChem CID 59271065) has the molecular formula C13H28O6S and a molecular weight of 312.43 g/mol. Its IUPAC name is 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate
PubChem CID59271065
Molecular FormulaC13H28O6S
Molecular Weight312.43 g/mol
Exact Mass312.16
IUPAC Name2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate
SMILESCC(COCCOCC(C)(C)C)OCCOS(C)(=O)=O
InChIInChI=1S/C13H28O6S/c1-12(18-8-9-19-20(5,14)15)10-16-6-7-17-11-13(2,3)4/h12H,6-11H2,1-5H3
InChIKeyBLBYUIJQBBNDHX-UHFFFAOYSA-N
XLogP1.45
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1,3-bis[2-(2,2-dimethylpropoxy)ethoxy]-2,2-bis[2-(2,2-dimethylpropoxy)ethoxymethyl]propane;1-[2-[2,3-bis[2-(2,2-dimethylpropoxy)ethoxy]propoxy]ethoxy]-2,2-dimethylpropane
CID 157299168
1,3-bis[2-(2,2-dimethylpropoxy)ethoxy]-2,2-bis[2-(2,2-dimethylpropoxy)ethoxymethyl]propane;bis(1-[2-[2,3-bis[2-(2,2-dimethylpropoxy)ethoxy]propoxy]ethoxy]-2,2-dimethylpropane)
CID 162104723
2-(2-methoxyethoxy)ethyl methanesulfonate
CID 3815654
sodium 2-[2-[1-[1-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 132838718
sodium 2-[2-[1-[1-[1-(1-pentadecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 102426084
sodium 2-[2-[1-[1-[1-[1-[1-(1-dodecoxypropan-2-yloxy)propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]propan-2-yloxy]ethoxy]ethyl sulfate
CID 175684704
2-[2-(2-azidoethoxy)ethoxy]ethyl methanesulfonate
CID 11265269
2-[2-[2-(2-methylsulfonyloxyethoxy)ethoxy]ethoxy]butanoic acid
CID 155251143
boric acid;2,2-dimethyl-1-(2-propan-2-yloxyethoxy)propane
CID 175110139
4-(2-methylbutoxy)butyl methanesulfonate
CID 91199402
2-propoxy-1-[2-(2-propoxypropoxy)ethoxy]propane
CID 87065837
2-[2-[2-(2,2-dimethylbutanoyloxy)ethoxy]propoxy]ethyl 2,2-dimethylbutanoate
CID 170541221

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate?
The IUPAC name of 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate (CID 59271065) is 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate?
The canonical SMILES for 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate is CC(COCCOCC(C)(C)C)OCCOS(C)(=O)=O.
What is the InChIKey of 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate?
The InChIKey is BLBYUIJQBBNDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O6S/c1-12(18-8-9-19-20(5,14)15)10-16-6-7-17-11-13(2,3)4/h12H,6-11H2,1-5H3.
What are the key properties of 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate?
2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate has a molecular weight of 312.43 g/mol, XLogP of 1.45, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate is sourced from PubChem (CID 59271065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).