3,3-dimethylhex-5-enyl methanesulfonate

C9H18O3S — CID 59266373

IUPAC3,3-dimethylhex-5-enyl methanesulfonate
SMILESC=CCC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-5-6-9(2,3)7-8-12-13(4,10)11/h5H,1,6-8H2,2-4H3
InChIKeyFTNYUUJJJSHPOK-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.96
Rot. Bonds6

About 3,3-dimethylhex-5-enyl methanesulfonate

3,3-dimethylhex-5-enyl methanesulfonate (PubChem CID 59266373) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 3,3-dimethylhex-5-enyl methanesulfonate.

Molecular Properties

Compound Name3,3-dimethylhex-5-enyl methanesulfonate
PubChem CID59266373
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name3,3-dimethylhex-5-enyl methanesulfonate
SMILESC=CCC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-5-6-9(2,3)7-8-12-13(4,10)11/h5H,1,6-8H2,2-4H3
InChIKeyFTNYUUJJJSHPOK-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.31
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethylhex-5-enyl methanesulfonate?
The IUPAC name of 3,3-dimethylhex-5-enyl methanesulfonate (CID 59266373) is 3,3-dimethylhex-5-enyl methanesulfonate.
What is the SMILES notation for 3,3-dimethylhex-5-enyl methanesulfonate?
The canonical SMILES for 3,3-dimethylhex-5-enyl methanesulfonate is C=CCC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of 3,3-dimethylhex-5-enyl methanesulfonate?
The InChIKey is FTNYUUJJJSHPOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-5-6-9(2,3)7-8-12-13(4,10)11/h5H,1,6-8H2,2-4H3.
What are the key properties of 3,3-dimethylhex-5-enyl methanesulfonate?
3,3-dimethylhex-5-enyl methanesulfonate has a molecular weight of 206.31 g/mol, XLogP of 1.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylhex-5-enyl methanesulfonate is sourced from PubChem (CID 59266373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).