3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene

C20H34O2S — CID 20529825

IUPAC3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene
SMILESC=CC(C)(CCC=C(C)C)S(=O)(=O)C(C)(C=C)CCC=C(C)C
InChIInChI=1S/C20H34O2S/c1-9-19(7,15-11-13-17(3)4)23(21,22)20(8,10-2)16-12-14-18(5)6/h9-10,13-14H,1-2,11-12,15-16H2,3-8H3
InChIKeyTVFGYFOJCBZOJU-UHFFFAOYSA-N
MW338.56 g/mol
LogP5.78
Rot. Bonds10

About 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene

3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene (PubChem CID 20529825) has the molecular formula C20H34O2S and a molecular weight of 338.56 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene.

Molecular Properties

Compound Name3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene
PubChem CID20529825
Molecular FormulaC20H34O2S
Molecular Weight338.56 g/mol
Exact Mass338.23
IUPAC Name3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene
SMILESC=CC(C)(CCC=C(C)C)S(=O)(=O)C(C)(C=C)CCC=C(C)C
InChIInChI=1S/C20H34O2S/c1-9-19(7,15-11-13-17(3)4)23(21,22)20(8,10-2)16-12-14-18(5)6/h9-10,13-14H,1-2,11-12,15-16H2,3-8H3
InChIKeyTVFGYFOJCBZOJU-UHFFFAOYSA-N
XLogP5.78
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.56
LogP ≤ 55.78
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 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene?
The IUPAC name of 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene (CID 20529825) is 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene.
What is the SMILES notation for 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene?
The canonical SMILES for 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene is C=CC(C)(CCC=C(C)C)S(=O)(=O)C(C)(C=C)CCC=C(C)C.
What is the InChIKey of 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene?
The InChIKey is TVFGYFOJCBZOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34O2S/c1-9-19(7,15-11-13-17(3)4)23(21,22)20(8,10-2)16-12-14-18(5)6/h9-10,13-14H,1-2,11-12,15-16H2,3-8H3.
What are the key properties of 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene?
3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene has a molecular weight of 338.56 g/mol, XLogP of 5.78, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-1,6-dien-3-ylsulfonyl)-3,7-dimethylocta-1,6-diene is sourced from PubChem (CID 20529825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).