2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate

C11H20O3S — CID 134846005

IUPAC2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate
SMILESCC1=CCC(C(C)COS(C)(=O)=O)CC1
InChIInChI=1S/C11H20O3S/c1-9-4-6-11(7-5-9)10(2)8-14-15(3,12)13/h4,10-11H,5-8H2,1-3H3
InChIKeyQMWCJWOHTBAUDW-UHFFFAOYSA-N
MW232.34 g/mol
LogP2.35
Rot. Bonds4

About 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate

2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate (PubChem CID 134846005) has the molecular formula C11H20O3S and a molecular weight of 232.34 g/mol. Its IUPAC name is 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate.

Molecular Properties

Compound Name2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate
PubChem CID134846005
Molecular FormulaC11H20O3S
Molecular Weight232.34 g/mol
Exact Mass232.11
IUPAC Name2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate
SMILESCC1=CCC(C(C)COS(C)(=O)=O)CC1
InChIInChI=1S/C11H20O3S/c1-9-4-6-11(7-5-9)10(2)8-14-15(3,12)13/h4,10-11H,5-8H2,1-3H3
InChIKeyQMWCJWOHTBAUDW-UHFFFAOYSA-N
XLogP2.35
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.34
LogP ≤ 52.35
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-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate?
The IUPAC name of 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate (CID 134846005) is 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate.
What is the SMILES notation for 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate?
The canonical SMILES for 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate is CC1=CCC(C(C)COS(C)(=O)=O)CC1.
What is the InChIKey of 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate?
The InChIKey is QMWCJWOHTBAUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O3S/c1-9-4-6-11(7-5-9)10(2)8-14-15(3,12)13/h4,10-11H,5-8H2,1-3H3.
What are the key properties of 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate?
2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate has a molecular weight of 232.34 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylcyclohex-3-en-1-yl)propyl methanesulfonate is sourced from PubChem (CID 134846005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).