6-methylhept-5-en-2-yl methanesulfonate

C9H18O3S — CID 54311735

IUPAC6-methylhept-5-en-2-yl methanesulfonate
SMILESCC(C)=CCCC(C)OS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)6-5-7-9(3)12-13(4,10)11/h6,9H,5,7H2,1-4H3
InChIKeySLJKWQPOAOIYRN-UHFFFAOYSA-N
MW206.31 g/mol
LogP2.10
Rot. Bonds5

About 6-methylhept-5-en-2-yl methanesulfonate

6-methylhept-5-en-2-yl methanesulfonate (PubChem CID 54311735) has the molecular formula C9H18O3S and a molecular weight of 206.31 g/mol. Its IUPAC name is 6-methylhept-5-en-2-yl methanesulfonate.

Molecular Properties

Compound Name6-methylhept-5-en-2-yl methanesulfonate
PubChem CID54311735
Molecular FormulaC9H18O3S
Molecular Weight206.31 g/mol
Exact Mass206.10
IUPAC Name6-methylhept-5-en-2-yl methanesulfonate
SMILESCC(C)=CCCC(C)OS(C)(=O)=O
InChIInChI=1S/C9H18O3S/c1-8(2)6-5-7-9(3)12-13(4,10)11/h6,9H,5,7H2,1-4H3
InChIKeySLJKWQPOAOIYRN-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': '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 6-methylhept-5-en-2-yl methanesulfonate?
The IUPAC name of 6-methylhept-5-en-2-yl methanesulfonate (CID 54311735) is 6-methylhept-5-en-2-yl methanesulfonate.
What is the SMILES notation for 6-methylhept-5-en-2-yl methanesulfonate?
The canonical SMILES for 6-methylhept-5-en-2-yl methanesulfonate is CC(C)=CCCC(C)OS(C)(=O)=O.
What is the InChIKey of 6-methylhept-5-en-2-yl methanesulfonate?
The InChIKey is SLJKWQPOAOIYRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18O3S/c1-8(2)6-5-7-9(3)12-13(4,10)11/h6,9H,5,7H2,1-4H3.
What are the key properties of 6-methylhept-5-en-2-yl methanesulfonate?
6-methylhept-5-en-2-yl 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 6-methylhept-5-en-2-yl methanesulfonate is sourced from PubChem (CID 54311735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).