4,5-dimethylhex-4-enyl methanesulfonate

C9H18O3S — CID 18922166

IUPAC4,5-dimethylhex-4-enyl methanesulfonate
SMILESCC(C)=C(C)CCCOS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)9(3)6-5-7-12-13(4,10)11/h5-7H2,1-4H3
InChIKeyBJNVUKYDBAWWPC-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.10
Rot. Bonds5

About 4,5-dimethylhex-4-enyl methanesulfonate

4,5-dimethylhex-4-enyl methanesulfonate (PubChem CID 18922166) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 4,5-dimethylhex-4-enyl methanesulfonate.

Molecular Properties

Compound Name4,5-dimethylhex-4-enyl methanesulfonate
PubChem CID18922166
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name4,5-dimethylhex-4-enyl methanesulfonate
SMILESCC(C)=C(C)CCCOS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)9(3)6-5-7-12-13(4,10)11/h5-7H2,1-4H3
InChIKeyBJNVUKYDBAWWPC-UHFFFAOYSA-N
XLogP2.10
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 ≤ 52.10
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 4,5-dimethylhex-4-enyl methanesulfonate?
The IUPAC name of 4,5-dimethylhex-4-enyl methanesulfonate (CID 18922166) is 4,5-dimethylhex-4-enyl methanesulfonate.
What is the SMILES notation for 4,5-dimethylhex-4-enyl methanesulfonate?
The canonical SMILES for 4,5-dimethylhex-4-enyl methanesulfonate is CC(C)=C(C)CCCOS(C)(=O)=O.
What is the InChIKey of 4,5-dimethylhex-4-enyl methanesulfonate?
The InChIKey is BJNVUKYDBAWWPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)9(3)6-5-7-12-13(4,10)11/h5-7H2,1-4H3.
What are the key properties of 4,5-dimethylhex-4-enyl methanesulfonate?
4,5-dimethylhex-4-enyl methanesulfonate has a molecular weight of 206.31 g/mol, XLogP of 2.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethylhex-4-enyl methanesulfonate is sourced from PubChem (CID 18922166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).