(2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate

C10H18O3S — CID 45095333

IUPAC(2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate
SMILESCCC1=CCCCC1COS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-3-9-6-4-5-7-10(9)8-13-14(2,11)12/h6,10H,3-5,7-8H2,1-2H3
InChIKeyOVIGUMRXIONYDU-UHFFFAOYSA-N
MW218.32 g/mol
LogP2.10
Rot. Bonds4

About (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate

(2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate (PubChem CID 45095333) has the molecular formula C10H18O3S and a molecular weight of 218.32 g/mol. Its IUPAC name is (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate.

Molecular Properties

Compound Name(2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate
PubChem CID45095333
Molecular FormulaC10H18O3S
Molecular Weight218.32 g/mol
Exact Mass218.10
IUPAC Name(2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate
SMILESCCC1=CCCCC1COS(C)(=O)=O
InChIInChI=1S/C10H18O3S/c1-3-9-6-4-5-7-10(9)8-13-14(2,11)12/h6,10H,3-5,7-8H2,1-2H3
InChIKeyOVIGUMRXIONYDU-UHFFFAOYSA-N
XLogP2.10
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.32
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-ethylcyclohex-2-en-1-yl)methyl methanesulfonate?
The IUPAC name of (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate (CID 45095333) is (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate.
What is the SMILES notation for (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate?
The canonical SMILES for (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate is CCC1=CCCCC1COS(C)(=O)=O.
What is the InChIKey of (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate?
The InChIKey is OVIGUMRXIONYDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18O3S/c1-3-9-6-4-5-7-10(9)8-13-14(2,11)12/h6,10H,3-5,7-8H2,1-2H3.
What are the key properties of (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate?
(2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate has a molecular weight of 218.32 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethylcyclohex-2-en-1-yl)methyl methanesulfonate is sourced from PubChem (CID 45095333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).