2,2,4-trimethylpent-4-enyl methanesulfonate

C9H18O3S — CID 122452853

IUPAC2,2,4-trimethylpent-4-enyl methanesulfonate
SMILESC=C(C)CC(C)(C)COS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)6-9(3,4)7-12-13(5,10)11/h1,6-7H2,2-5H3
InChIKeyINQXGZSOAQVOFE-UHFFFAOYSA-N
MW206.31 g/mol
LogP1.96
Rot. Bonds5

About 2,2,4-trimethylpent-4-enyl methanesulfonate

2,2,4-trimethylpent-4-enyl methanesulfonate (PubChem CID 122452853) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2,2,4-trimethylpent-4-enyl methanesulfonate.

Molecular Properties

Compound Name2,2,4-trimethylpent-4-enyl methanesulfonate
PubChem CID122452853
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2,2,4-trimethylpent-4-enyl methanesulfonate
SMILESC=C(C)CC(C)(C)COS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)6-9(3,4)7-12-13(5,10)11/h1,6-7H2,2-5H3
InChIKeyINQXGZSOAQVOFE-UHFFFAOYSA-N
XLogP1.96
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
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 2,2,4-trimethylpent-4-enyl methanesulfonate?
The IUPAC name of 2,2,4-trimethylpent-4-enyl methanesulfonate (CID 122452853) is 2,2,4-trimethylpent-4-enyl methanesulfonate.
What is the SMILES notation for 2,2,4-trimethylpent-4-enyl methanesulfonate?
The canonical SMILES for 2,2,4-trimethylpent-4-enyl methanesulfonate is C=C(C)CC(C)(C)COS(C)(=O)=O.
What is the InChIKey of 2,2,4-trimethylpent-4-enyl methanesulfonate?
The InChIKey is INQXGZSOAQVOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)6-9(3,4)7-12-13(5,10)11/h1,6-7H2,2-5H3.
What are the key properties of 2,2,4-trimethylpent-4-enyl methanesulfonate?
2,2,4-trimethylpent-4-enyl methanesulfonate has a molecular weight of 206.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethylpent-4-enyl methanesulfonate is sourced from PubChem (CID 122452853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).