2-methylhept-1-en-3-yl methanesulfonate

C9H18O3S — CID 21392196

IUPAC2-methylhept-1-en-3-yl methanesulfonate
SMILESC=C(C)C(CCCC)OS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-5-6-7-9(8(2)3)12-13(4,10)11/h9H,2,5-7H2,1,3-4H3
InChIKeyKHRGLSAIFVGWFR-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.10
Rot. Bonds6

About 2-methylhept-1-en-3-yl methanesulfonate

2-methylhept-1-en-3-yl methanesulfonate (PubChem CID 21392196) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 2-methylhept-1-en-3-yl methanesulfonate.

Molecular Properties

Compound Name2-methylhept-1-en-3-yl methanesulfonate
PubChem CID21392196
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name2-methylhept-1-en-3-yl methanesulfonate
SMILESC=C(C)C(CCCC)OS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-5-6-7-9(8(2)3)12-13(4,10)11/h9H,2,5-7H2,1,3-4H3
InChIKeyKHRGLSAIFVGWFR-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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': '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-methylhept-1-en-3-yl methanesulfonate?
The IUPAC name of 2-methylhept-1-en-3-yl methanesulfonate (CID 21392196) is 2-methylhept-1-en-3-yl methanesulfonate.
What is the SMILES notation for 2-methylhept-1-en-3-yl methanesulfonate?
The canonical SMILES for 2-methylhept-1-en-3-yl methanesulfonate is C=C(C)C(CCCC)OS(C)(=O)=O.
What is the InChIKey of 2-methylhept-1-en-3-yl methanesulfonate?
The InChIKey is KHRGLSAIFVGWFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-5-6-7-9(8(2)3)12-13(4,10)11/h9H,2,5-7H2,1,3-4H3.
What are the key properties of 2-methylhept-1-en-3-yl methanesulfonate?
2-methylhept-1-en-3-yl methanesulfonate has a molecular weight of 206.31 g/mol, XLogP of 2.10, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylhept-1-en-3-yl methanesulfonate is sourced from PubChem (CID 21392196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).