2-methylpent-4-enyl methanesulfonate

C7H14O3S — CID 11745194

IUPAC2-methylpent-4-enyl methanesulfonate
SMILESC=CCC(C)COS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-4-5-7(2)6-10-11(3,8)9/h4,7H,1,5-6H2,2-3H3
InChIKeyFOBFCNRWWRTOOX-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.17
Rot. Bonds5

About 2-methylpent-4-enyl methanesulfonate

2-methylpent-4-enyl methanesulfonate (PubChem CID 11745194) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 2-methylpent-4-enyl methanesulfonate.

Molecular Properties

Compound Name2-methylpent-4-enyl methanesulfonate
PubChem CID11745194
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name2-methylpent-4-enyl methanesulfonate
SMILESC=CCC(C)COS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-4-5-7(2)6-10-11(3,8)9/h4,7H,1,5-6H2,2-3H3
InChIKeyFOBFCNRWWRTOOX-UHFFFAOYSA-N
XLogP1.17
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 51.17
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 2-methylpent-4-enyl methanesulfonate?
The IUPAC name of 2-methylpent-4-enyl methanesulfonate (CID 11745194) is 2-methylpent-4-enyl methanesulfonate.
What is the SMILES notation for 2-methylpent-4-enyl methanesulfonate?
The canonical SMILES for 2-methylpent-4-enyl methanesulfonate is C=CCC(C)COS(C)(=O)=O.
What is the InChIKey of 2-methylpent-4-enyl methanesulfonate?
The InChIKey is FOBFCNRWWRTOOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-4-5-7(2)6-10-11(3,8)9/h4,7H,1,5-6H2,2-3H3.
What are the key properties of 2-methylpent-4-enyl methanesulfonate?
2-methylpent-4-enyl methanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.17, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpent-4-enyl methanesulfonate is sourced from PubChem (CID 11745194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).