[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate

C14H30O5S — CID 89023730

IUPAC[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate
SMILESCCC(C)(CCOC(C)(CC)CCOS(C)(=O)=O)OC
InChIInChI=1S/C14H30O5S/c1-7-13(3,17-5)9-11-18-14(4,8-2)10-12-19-20(6,15)16/h7-12H2,1-6H3
InChIKeyXNPNAWXYFFYZLB-UHFFFAOYSA-N
MW310.46 g/mol
LogP2.74
Rot. Bonds11

About [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate

[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate (PubChem CID 89023730) has the molecular formula C14H30O5S and a molecular weight of 310.46 g/mol. Its IUPAC name is [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate.

Molecular Properties

Compound Name[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate
PubChem CID89023730
Molecular FormulaC14H30O5S
Molecular Weight310.46 g/mol
Exact Mass310.18
IUPAC Name[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate
SMILESCCC(C)(CCOC(C)(CC)CCOS(C)(=O)=O)OC
InChIInChI=1S/C14H30O5S/c1-7-13(3,17-5)9-11-18-14(4,8-2)10-12-19-20(6,15)16/h7-12H2,1-6H3
InChIKeyXNPNAWXYFFYZLB-UHFFFAOYSA-N
XLogP2.74
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.46
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate?
The IUPAC name of [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate (CID 89023730) is [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate.
What is the SMILES notation for [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate?
The canonical SMILES for [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate is CCC(C)(CCOC(C)(CC)CCOS(C)(=O)=O)OC.
What is the InChIKey of [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate?
The InChIKey is XNPNAWXYFFYZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H30O5S/c1-7-13(3,17-5)9-11-18-14(4,8-2)10-12-19-20(6,15)16/h7-12H2,1-6H3.
What are the key properties of [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate?
[3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate has a molecular weight of 310.46 g/mol, XLogP of 2.74, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-methoxy-3-methylpentoxy)-3-methylpentyl] methanesulfonate is sourced from PubChem (CID 89023730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).