3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione

C18H28O2S — CID 11630936

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione
SMILESCCCC1(C/C=C(\C)CCC=C(C)C)C(=O)SC(C)C1=O
InChIInChI=1S/C18H28O2S/c1-6-11-18(16(19)15(5)21-17(18)20)12-10-14(4)9-7-8-13(2)3/h8,10,15H,6-7,9,11-12H2,1-5H3/b14-10+
InChIKeyWHJWSLKITRRSGJ-GXDHUFHOSA-N
MW308.49 g/mol
LogP5.09
Rot. Bonds7

About 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione (PubChem CID 11630936) has the molecular formula C18H28O2S and a molecular weight of 308.49 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione
PubChem CID11630936
Molecular FormulaC18H28O2S
Molecular Weight308.49 g/mol
Exact Mass308.18
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione
SMILESCCCC1(C/C=C(\C)CCC=C(C)C)C(=O)SC(C)C1=O
InChIInChI=1S/C18H28O2S/c1-6-11-18(16(19)15(5)21-17(18)20)12-10-14(4)9-7-8-13(2)3/h8,10,15H,6-7,9,11-12H2,1-5H3/b14-10+
InChIKeyWHJWSLKITRRSGJ-GXDHUFHOSA-N
XLogP5.09
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.49
LogP ≤ 55.09
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 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione (CID 11630936) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione is CCCC1(C/C=C(\C)CCC=C(C)C)C(=O)SC(C)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione?
The InChIKey is WHJWSLKITRRSGJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H28O2S/c1-6-11-18(16(19)15(5)21-17(18)20)12-10-14(4)9-7-8-13(2)3/h8,10,15H,6-7,9,11-12H2,1-5H3/b14-10+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione has a molecular weight of 308.49 g/mol, XLogP of 5.09, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-methyl-3-propylthiolane-2,4-dione is sourced from PubChem (CID 11630936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).