(3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate

C12H20O3S — CID 123499407

IUPAC(3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate
SMILESCC1C=C2CCCC(COS(C)(=O)=O)(C2)C1
InChIInChI=1S/C12H20O3S/c1-10-6-11-4-3-5-12(7-10,8-11)9-15-16(2,13)14/h6,10H,3-5,7-9H2,1-2H3
InChIKeyLZFQGVXCFGVJNF-UHFFFAOYSA-N
MW244.36 g/mol
LogP2.49
Rot. Bonds3

About (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate

(3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate (PubChem CID 123499407) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate.

Molecular Properties

Compound Name(3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate
PubChem CID123499407
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate
SMILESCC1C=C2CCCC(COS(C)(=O)=O)(C2)C1
InChIInChI=1S/C12H20O3S/c1-10-6-11-4-3-5-12(7-10,8-11)9-15-16(2,13)14/h6,10H,3-5,7-9H2,1-2H3
InChIKeyLZFQGVXCFGVJNF-UHFFFAOYSA-N
XLogP2.49
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.49
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-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate?
The IUPAC name of (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate (CID 123499407) is (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate.
What is the SMILES notation for (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate?
The canonical SMILES for (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate is CC1C=C2CCCC(COS(C)(=O)=O)(C2)C1.
What is the InChIKey of (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate?
The InChIKey is LZFQGVXCFGVJNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S/c1-10-6-11-4-3-5-12(7-10,8-11)9-15-16(2,13)14/h6,10H,3-5,7-9H2,1-2H3.
What are the key properties of (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate?
(3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate has a molecular weight of 244.36 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1-bicyclo[3.3.1]non-4-enyl)methyl methanesulfonate is sourced from PubChem (CID 123499407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).