4-methylpent-4-enyl methanesulfonate

C7H14O3S — CID 14027479

IUPAC4-methylpent-4-enyl methanesulfonate
SMILESC=C(C)CCCOS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-7(2)5-4-6-10-11(3,8)9/h1,4-6H2,2-3H3
InChIKeySMMIGDOCQCRMDQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP1.32
Rot. Bonds5

About 4-methylpent-4-enyl methanesulfonate

4-methylpent-4-enyl methanesulfonate (PubChem CID 14027479) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 4-methylpent-4-enyl methanesulfonate.

Molecular Properties

Compound Name4-methylpent-4-enyl methanesulfonate
PubChem CID14027479
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name4-methylpent-4-enyl methanesulfonate
SMILESC=C(C)CCCOS(C)(=O)=O
InChIInChI=1S/C7H14O3S/c1-7(2)5-4-6-10-11(3,8)9/h1,4-6H2,2-3H3
InChIKeySMMIGDOCQCRMDQ-UHFFFAOYSA-N
XLogP1.32
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 ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-methylpent-4-enyl methanesulfonate?
The IUPAC name of 4-methylpent-4-enyl methanesulfonate (CID 14027479) is 4-methylpent-4-enyl methanesulfonate.
What is the SMILES notation for 4-methylpent-4-enyl methanesulfonate?
The canonical SMILES for 4-methylpent-4-enyl methanesulfonate is C=C(C)CCCOS(C)(=O)=O.
What is the InChIKey of 4-methylpent-4-enyl methanesulfonate?
The InChIKey is SMMIGDOCQCRMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-7(2)5-4-6-10-11(3,8)9/h1,4-6H2,2-3H3.
What are the key properties of 4-methylpent-4-enyl methanesulfonate?
4-methylpent-4-enyl methanesulfonate has a molecular weight of 178.25 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylpent-4-enyl methanesulfonate is sourced from PubChem (CID 14027479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).