(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene

C11H20O2S — CID 56942406

IUPAC(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CS(C)(=O)=O
InChIInChI=1S/C11H20O2S/c1-10(2)6-5-7-11(3)8-9-14(4,12)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyHRKYBDYVDGKSOW-DHZHZOJOSA-N
MW216.35 g/mol
LogP2.72
Rot. Bonds5

About (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene

(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene (PubChem CID 56942406) has the molecular formula C11H20O2S and a molecular weight of 216.35 g/mol. Its IUPAC name is (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene.

Molecular Properties

Compound Name(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
PubChem CID56942406
Molecular FormulaC11H20O2S
Molecular Weight216.35 g/mol
Exact Mass216.12
IUPAC Name(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene
SMILESCC(C)=CCC/C(C)=C/CS(C)(=O)=O
InChIInChI=1S/C11H20O2S/c1-10(2)6-5-7-11(3)8-9-14(4,12)13/h6,8H,5,7,9H2,1-4H3/b11-8+
InChIKeyHRKYBDYVDGKSOW-DHZHZOJOSA-N
XLogP2.72
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.35
LogP ≤ 52.72
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 (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene?
The IUPAC name of (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene (CID 56942406) is (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene.
What is the SMILES notation for (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene?
The canonical SMILES for (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene is CC(C)=CCC/C(C)=C/CS(C)(=O)=O.
What is the InChIKey of (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene?
The InChIKey is HRKYBDYVDGKSOW-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H20O2S/c1-10(2)6-5-7-11(3)8-9-14(4,12)13/h6,8H,5,7,9H2,1-4H3/b11-8+.
What are the key properties of (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene?
(2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene has a molecular weight of 216.35 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-3,7-dimethyl-1-methylsulfonylocta-2,6-diene is sourced from PubChem (CID 56942406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).