2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene

C15H20O2S — CID 89258879

IUPAC2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/CC)S(=O)(=O)C1C=C(C)C=CC1
InChIInChI=1S/C15H20O2S/c1-4-6-10-14(8-5-2)18(16,17)15-11-7-9-13(3)12-15/h5-10,12,15H,2,4,11H2,1,3H3/b10-6-,14-8+
InChIKeyODCYJXXWIRZEJO-LVFXEAJCSA-N
MW264.39 g/mol
LogP3.71
Rot. Bonds5

About 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene

2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene (PubChem CID 89258879) has the molecular formula C15H20O2S and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene.

Molecular Properties

Compound Name2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene
PubChem CID89258879
Molecular FormulaC15H20O2S
Molecular Weight264.39 g/mol
Exact Mass264.12
IUPAC Name2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene
SMILESC=C/C=C(\C=C/CC)S(=O)(=O)C1C=C(C)C=CC1
InChIInChI=1S/C15H20O2S/c1-4-6-10-14(8-5-2)18(16,17)15-11-7-9-13(3)12-15/h5-10,12,15H,2,4,11H2,1,3H3/b10-6-,14-8+
InChIKeyODCYJXXWIRZEJO-LVFXEAJCSA-N
XLogP3.71
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene?
The IUPAC name of 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene (CID 89258879) is 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene.
What is the SMILES notation for 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene?
The canonical SMILES for 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene is C=C/C=C(\C=C/CC)S(=O)(=O)C1C=C(C)C=CC1.
What is the InChIKey of 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene?
The InChIKey is ODCYJXXWIRZEJO-LVFXEAJCSA-N. The full InChI is InChI=1S/C15H20O2S/c1-4-6-10-14(8-5-2)18(16,17)15-11-7-9-13(3)12-15/h5-10,12,15H,2,4,11H2,1,3H3/b10-6-,14-8+.
What are the key properties of 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene?
2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene has a molecular weight of 264.39 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[(3E,5Z)-octa-1,3,5-trien-4-yl]sulfonylcyclohexa-1,3-diene is sourced from PubChem (CID 89258879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).