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

C16H24O2S — CID 6477954

IUPAC3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C)C(=O)SC(C)C1=O
InChIInChI=1S/C16H24O2S/c1-11(2)7-6-8-12(3)9-10-16(5)14(17)13(4)19-15(16)18/h7,9,13H,6,8,10H2,1-5H3/b12-9+
InChIKeyVZRCGYDBODLBCW-FMIVXFBMSA-N
MW280.43 g/mol
LogP4.31
Rot. Bonds5

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

3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione (PubChem CID 6477954) has the molecular formula C16H24O2S and a molecular weight of 280.43 g/mol. Its IUPAC name is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione.

Molecular Properties

Compound Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione
PubChem CID6477954
Molecular FormulaC16H24O2S
Molecular Weight280.43 g/mol
Exact Mass280.15
IUPAC Name3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione
SMILESCC(C)=CCC/C(C)=C/CC1(C)C(=O)SC(C)C1=O
InChIInChI=1S/C16H24O2S/c1-11(2)7-6-8-12(3)9-10-16(5)14(17)13(4)19-15(16)18/h7,9,13H,6,8,10H2,1-5H3/b12-9+
InChIKeyVZRCGYDBODLBCW-FMIVXFBMSA-N
XLogP4.31
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.43
LogP ≤ 54.31
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]-3,5-dimethylthiolane-2,4-dione?
The IUPAC name of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione (CID 6477954) is 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione.
What is the SMILES notation for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione?
The canonical SMILES for 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione is CC(C)=CCC/C(C)=C/CC1(C)C(=O)SC(C)C1=O.
What is the InChIKey of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione?
The InChIKey is VZRCGYDBODLBCW-FMIVXFBMSA-N. The full InChI is InChI=1S/C16H24O2S/c1-11(2)7-6-8-12(3)9-10-16(5)14(17)13(4)19-15(16)18/h7,9,13H,6,8,10H2,1-5H3/b12-9+.
What are the key properties of 3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione?
3-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dimethylthiolane-2,4-dione has a molecular weight of 280.43 g/mol, XLogP of 4.31, 5 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]-3,5-dimethylthiolane-2,4-dione is sourced from PubChem (CID 6477954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).