(1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene

C14H22O2S — CID 10491187

IUPAC(1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene
SMILESCS(=O)(=O)C/C1=C/CC/C=C/CC/C=C/CC1
InChIInChI=1S/C14H22O2S/c1-17(15,16)13-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,11H,2,4,7,9-10,12-13H2,1H3/b5-3+,8-6+,14-11+
InChIKeyMTVUQXNUEIHSRK-MHCTUBSLSA-N
MW254.39 g/mol
LogP3.42
Rot. Bonds2

About (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene

(1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene (PubChem CID 10491187) has the molecular formula C14H22O2S and a molecular weight of 254.39 g/mol. Its IUPAC name is (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene.

Molecular Properties

Compound Name(1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene
PubChem CID10491187
Molecular FormulaC14H22O2S
Molecular Weight254.39 g/mol
Exact Mass254.13
IUPAC Name(1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene
SMILESCS(=O)(=O)C/C1=C/CC/C=C/CC/C=C/CC1
InChIInChI=1S/C14H22O2S/c1-17(15,16)13-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,11H,2,4,7,9-10,12-13H2,1H3/b5-3+,8-6+,14-11+
InChIKeyMTVUQXNUEIHSRK-MHCTUBSLSA-N
XLogP3.42
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.39
LogP ≤ 53.42
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 (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene?
The IUPAC name of (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene (CID 10491187) is (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene.
What is the SMILES notation for (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene?
The canonical SMILES for (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene is CS(=O)(=O)C/C1=C/CC/C=C/CC/C=C/CC1.
What is the InChIKey of (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene?
The InChIKey is MTVUQXNUEIHSRK-MHCTUBSLSA-N. The full InChI is InChI=1S/C14H22O2S/c1-17(15,16)13-14-11-9-7-5-3-2-4-6-8-10-12-14/h3,5-6,8,11H,2,4,7,9-10,12-13H2,1H3/b5-3+,8-6+,14-11+.
What are the key properties of (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene?
(1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene has a molecular weight of 254.39 g/mol, XLogP of 3.42, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,5E,9E)-1-(methylsulfonylmethyl)cyclododeca-1,5,9-triene is sourced from PubChem (CID 10491187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).