5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione

C19H28O2S — CID 91237838

IUPAC5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione
SMILESC=CCCC(C)=CCCC(C)=CCC1(C)SC(=O)C(C)C1=O
InChIInChI=1S/C19H28O2S/c1-6-7-9-14(2)10-8-11-15(3)12-13-19(5)17(20)16(4)18(21)22-19/h6,10,12,16H,1,7-9,11,13H2,2-5H3
InChIKeySQAKGCOTFARUGW-UHFFFAOYSA-N
MW320.50 g/mol
LogP5.25
Rot. Bonds8

About 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione

5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione (PubChem CID 91237838) has the molecular formula C19H28O2S and a molecular weight of 320.50 g/mol. Its IUPAC name is 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione.

Molecular Properties

Compound Name5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione
PubChem CID91237838
Molecular FormulaC19H28O2S
Molecular Weight320.50 g/mol
Exact Mass320.18
IUPAC Name5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione
SMILESC=CCCC(C)=CCCC(C)=CCC1(C)SC(=O)C(C)C1=O
InChIInChI=1S/C19H28O2S/c1-6-7-9-14(2)10-8-11-15(3)12-13-19(5)17(20)16(4)18(21)22-19/h6,10,12,16H,1,7-9,11,13H2,2-5H3
InChIKeySQAKGCOTFARUGW-UHFFFAOYSA-N
XLogP5.25
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione?
The IUPAC name of 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione (CID 91237838) is 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione.
What is the SMILES notation for 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione?
The canonical SMILES for 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione is C=CCCC(C)=CCCC(C)=CCC1(C)SC(=O)C(C)C1=O.
What is the InChIKey of 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione?
The InChIKey is SQAKGCOTFARUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28O2S/c1-6-7-9-14(2)10-8-11-15(3)12-13-19(5)17(20)16(4)18(21)22-19/h6,10,12,16H,1,7-9,11,13H2,2-5H3.
What are the key properties of 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione?
5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione has a molecular weight of 320.50 g/mol, XLogP of 5.25, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,7-dimethylundeca-2,6,10-trienyl)-3,5-dimethylthiolane-2,4-dione is sourced from PubChem (CID 91237838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).