(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate

C11H20O3S — CID 86626446

IUPAC(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate
SMILESC=C(C)C(CC=C(C)C)COS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-9(2)6-7-11(10(3)4)8-14-15(5,12)13/h6,11H,3,7-8H2,1-2,4-5H3
InChIKeyRWJPUYBXEUWGPU-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.51
Rot. Bonds6

About (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate

(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate (PubChem CID 86626446) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate.

Molecular Properties

Compound Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate
PubChem CID86626446
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate
SMILESC=C(C)C(CC=C(C)C)COS(C)(=O)=O
InChIInChI=1S/C11H20O3S/c1-9(2)6-7-11(10(3)4)8-14-15(5,12)13/h6,11H,3,7-8H2,1-2,4-5H3
InChIKeyRWJPUYBXEUWGPU-UHFFFAOYSA-N
XLogP2.51
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.51
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 (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate?
The IUPAC name of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate (CID 86626446) is (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate.
What is the SMILES notation for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate?
The canonical SMILES for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate is C=C(C)C(CC=C(C)C)COS(C)(=O)=O.
What is the InChIKey of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate?
The InChIKey is RWJPUYBXEUWGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-9(2)6-7-11(10(3)4)8-14-15(5,12)13/h6,11H,3,7-8H2,1-2,4-5H3.
What are the key properties of (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate?
(5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.51, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-prop-1-en-2-ylhex-4-enyl) methanesulfonate is sourced from PubChem (CID 86626446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).