3,3-dimethylpent-4-enyl methanesulfonate

C8H16O3S — CID 14738110

IUPAC3,3-dimethylpent-4-enyl methanesulfonate
SMILESC=CC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-5-8(2,3)6-7-11-12(4,9)10/h5H,1,6-7H2,2-4H3
InChIKeyXXVIFRBXSPPPGO-UHFFFAOYSA-N
MW192.28 g/mol
LogP1.56
Rot. Bonds5

About 3,3-dimethylpent-4-enyl methanesulfonate

3,3-dimethylpent-4-enyl methanesulfonate (PubChem CID 14738110) has the molecular formula C8H16O3S and a molecular weight of 192.28 g/mol. Its IUPAC name is 3,3-dimethylpent-4-enyl methanesulfonate.

Molecular Properties

Compound Name3,3-dimethylpent-4-enyl methanesulfonate
PubChem CID14738110
Molecular FormulaC8H16O3S
Molecular Weight192.28 g/mol
Exact Mass192.08
IUPAC Name3,3-dimethylpent-4-enyl methanesulfonate
SMILESC=CC(C)(C)CCOS(C)(=O)=O
InChIInChI=1S/C8H16O3S/c1-5-8(2,3)6-7-11-12(4,9)10/h5H,1,6-7H2,2-4H3
InChIKeyXXVIFRBXSPPPGO-UHFFFAOYSA-N
XLogP1.56
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.28
LogP ≤ 51.56
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-dimethylpent-4-enyl methanesulfonate?
The IUPAC name of 3,3-dimethylpent-4-enyl methanesulfonate (CID 14738110) is 3,3-dimethylpent-4-enyl methanesulfonate.
What is the SMILES notation for 3,3-dimethylpent-4-enyl methanesulfonate?
The canonical SMILES for 3,3-dimethylpent-4-enyl methanesulfonate is C=CC(C)(C)CCOS(C)(=O)=O.
What is the InChIKey of 3,3-dimethylpent-4-enyl methanesulfonate?
The InChIKey is XXVIFRBXSPPPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O3S/c1-5-8(2,3)6-7-11-12(4,9)10/h5H,1,6-7H2,2-4H3.
What are the key properties of 3,3-dimethylpent-4-enyl methanesulfonate?
3,3-dimethylpent-4-enyl methanesulfonate has a molecular weight of 192.28 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethylpent-4-enyl methanesulfonate is sourced from PubChem (CID 14738110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).