2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate

C16H34O6S — CID 123590597

IUPAC2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate
SMILESCCC(C)(CCOC(C)(CC)CCOCCOS(C)(=O)=O)OC
InChIInChI=1S/C16H34O6S/c1-7-15(3,19-5)10-12-21-16(4,8-2)9-11-20-13-14-22-23(6,17)18/h7-14H2,1-6H3
InChIKeyCSAXWOSLOOOCPO-UHFFFAOYSA-N
MW354.51 g/mol
LogP2.76
Rot. Bonds14

About 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate

2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate (PubChem CID 123590597) has the molecular formula C16H34O6S and a molecular weight of 354.51 g/mol. Its IUPAC name is 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate
PubChem CID123590597
Molecular FormulaC16H34O6S
Molecular Weight354.51 g/mol
Exact Mass354.21
IUPAC Name2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate
SMILESCCC(C)(CCOC(C)(CC)CCOCCOS(C)(=O)=O)OC
InChIInChI=1S/C16H34O6S/c1-7-15(3,19-5)10-12-21-16(4,8-2)9-11-20-13-14-22-23(6,17)18/h7-14H2,1-6H3
InChIKeyCSAXWOSLOOOCPO-UHFFFAOYSA-N
XLogP2.76
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.51
LogP ≤ 52.76
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

3-methoxy-3-methyl-1-[(2-methylpropan-2-yl)oxy]pentane
CID 123257231
2-[2-[2-(methoxymethoxy)ethoxy]ethoxy]ethyl methanesulfonate
CID 172605839
2-(2-methoxyethoxy)ethyl methanesulfonate
CID 3815654
[4-(3-methoxy-3-methylbutoxy)-3,3-dimethylbutyl] methanesulfonate
CID 123615001
4-(1-methoxy-3-methylpentan-3-yl)oxy-2-methylbutan-2-amine
CID 142600828
2-[(2-methylpropan-2-yl)oxy]ethyl methanesulfonate
CID 18464924
2-(2-hexadecoxyethoxy)ethyl methanesulfonate
CID 174987628
6-(3-methoxy-3-methylpentoxy)-6-methylheptane-2-thiol
CID 88986891
1-[3-methyl-1-[3-methyl-1-[2-(methylamino)ethoxy]pentan-3-yl]oxypentan-3-yl]oxypropan-2-one
CID 123506610
2-[1-[2-(2,2-dimethylpropoxy)ethoxy]propan-2-yloxy]ethyl methanesulfonate
CID 59271065
(3-ethyl-3-hydroxypentyl) methanesulfonate
CID 22272963
3-methyl-1-(3-methylpentan-3-yloxy)-3-(2-methylpropoxy)pentane
CID 89169879

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate?
The IUPAC name of 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate (CID 123590597) is 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate?
The canonical SMILES for 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate is CCC(C)(CCOC(C)(CC)CCOCCOS(C)(=O)=O)OC.
What is the InChIKey of 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate?
The InChIKey is CSAXWOSLOOOCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34O6S/c1-7-15(3,19-5)10-12-21-16(4,8-2)9-11-20-13-14-22-23(6,17)18/h7-14H2,1-6H3.
What are the key properties of 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate?
2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate has a molecular weight of 354.51 g/mol, XLogP of 2.76, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-methoxy-3-methylpentoxy)-3-methylpentoxy]ethyl methanesulfonate is sourced from PubChem (CID 123590597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).