(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene

C12H20O3S — CID 170957862

IUPAC(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene
SMILESC=C/C(=C\C=C(/C(C)CC)S(C)(=O)=O)OC
InChIInChI=1S/C12H20O3S/c1-6-10(3)12(16(5,13)14)9-8-11(7-2)15-4/h7-10H,2,6H2,1,3-5H3/b11-8+,12-9+
InChIKeyJNNZXYJALQPRNY-HZOWPXDZSA-N
MW244.36 g/mol
LogP2.68
Rot. Bonds6

About (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene

(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene (PubChem CID 170957862) has the molecular formula C12H20O3S and a molecular weight of 244.36 g/mol. Its IUPAC name is (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene.

Molecular Properties

Compound Name(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene
PubChem CID170957862
Molecular FormulaC12H20O3S
Molecular Weight244.36 g/mol
Exact Mass244.11
IUPAC Name(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene
SMILESC=C/C(=C\C=C(/C(C)CC)S(C)(=O)=O)OC
InChIInChI=1S/C12H20O3S/c1-6-10(3)12(16(5,13)14)9-8-11(7-2)15-4/h7-10H,2,6H2,1,3-5H3/b11-8+,12-9+
InChIKeyJNNZXYJALQPRNY-HZOWPXDZSA-N
XLogP2.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene?
The IUPAC name of (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene (CID 170957862) is (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene.
What is the SMILES notation for (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene?
The canonical SMILES for (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene is C=C/C(=C\C=C(/C(C)CC)S(C)(=O)=O)OC.
What is the InChIKey of (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene?
The InChIKey is JNNZXYJALQPRNY-HZOWPXDZSA-N. The full InChI is InChI=1S/C12H20O3S/c1-6-10(3)12(16(5,13)14)9-8-11(7-2)15-4/h7-10H,2,6H2,1,3-5H3/b11-8+,12-9+.
What are the key properties of (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene?
(3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene has a molecular weight of 244.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-3-methoxy-7-methyl-6-methylsulfonylnona-1,3,5-triene is sourced from PubChem (CID 170957862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).