(E,5R)-5-tert-butylsulfonylhept-3-ene

C11H22O2S — CID 102116146

IUPAC(E,5R)-5-tert-butylsulfonylhept-3-ene
SMILESCC/C=C/C(CC)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-8-9-10(7-2)14(12,13)11(3,4)5/h8-10H,6-7H2,1-5H3/b9-8+
InChIKeyJQYJIZPUXLBQPM-CMDGGOBGSA-N
MW218.36 g/mol
LogP2.94
Rot. Bonds4

About (E,5R)-5-tert-butylsulfonylhept-3-ene

(E,5R)-5-tert-butylsulfonylhept-3-ene (PubChem CID 102116146) has the molecular formula C11H22O2S and a molecular weight of 218.36 g/mol. Its IUPAC name is (E,5R)-5-tert-butylsulfonylhept-3-ene.

Molecular Properties

Compound Name(E,5R)-5-tert-butylsulfonylhept-3-ene
PubChem CID102116146
Molecular FormulaC11H22O2S
Molecular Weight218.36 g/mol
Exact Mass218.13
IUPAC Name(E,5R)-5-tert-butylsulfonylhept-3-ene
SMILESCC/C=C/C(CC)S(=O)(=O)C(C)(C)C
InChIInChI=1S/C11H22O2S/c1-6-8-9-10(7-2)14(12,13)11(3,4)5/h8-10H,6-7H2,1-5H3/b9-8+
InChIKeyJQYJIZPUXLBQPM-CMDGGOBGSA-N
XLogP2.94
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.36
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E,5R)-5-tert-butylsulfonylhept-3-ene?
The IUPAC name of (E,5R)-5-tert-butylsulfonylhept-3-ene (CID 102116146) is (E,5R)-5-tert-butylsulfonylhept-3-ene.
What is the SMILES notation for (E,5R)-5-tert-butylsulfonylhept-3-ene?
The canonical SMILES for (E,5R)-5-tert-butylsulfonylhept-3-ene is CC/C=C/C(CC)S(=O)(=O)C(C)(C)C.
What is the InChIKey of (E,5R)-5-tert-butylsulfonylhept-3-ene?
The InChIKey is JQYJIZPUXLBQPM-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H22O2S/c1-6-8-9-10(7-2)14(12,13)11(3,4)5/h8-10H,6-7H2,1-5H3/b9-8+.
What are the key properties of (E,5R)-5-tert-butylsulfonylhept-3-ene?
(E,5R)-5-tert-butylsulfonylhept-3-ene has a molecular weight of 218.36 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5R)-5-tert-butylsulfonylhept-3-ene is sourced from PubChem (CID 102116146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).