3-octa-2,7-dienyloxolane-2,5-dione

C12H16O3 — CID 556252

IUPAC3-octa-2,7-dienyloxolane-2,5-dione
SMILESC=CCCCC=CCC1CC(=O)OC1=O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h2,6-7,10H,1,3-5,8-9H2
InChIKeyXPIQJMUYUKAKNX-UHFFFAOYSA-N
MW208.26 g/mol
LogP2.38
Rot. Bonds6

About 3-octa-2,7-dienyloxolane-2,5-dione

3-octa-2,7-dienyloxolane-2,5-dione (PubChem CID 556252) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is 3-octa-2,7-dienyloxolane-2,5-dione.

Molecular Properties

Compound Name3-octa-2,7-dienyloxolane-2,5-dione
PubChem CID556252
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name3-octa-2,7-dienyloxolane-2,5-dione
SMILESC=CCCCC=CCC1CC(=O)OC1=O
InChIInChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h2,6-7,10H,1,3-5,8-9H2
InChIKeyXPIQJMUYUKAKNX-UHFFFAOYSA-N
XLogP2.38
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-octa-2,7-dienyloxolane-2,5-dione?
The IUPAC name of 3-octa-2,7-dienyloxolane-2,5-dione (CID 556252) is 3-octa-2,7-dienyloxolane-2,5-dione.
What is the SMILES notation for 3-octa-2,7-dienyloxolane-2,5-dione?
The canonical SMILES for 3-octa-2,7-dienyloxolane-2,5-dione is C=CCCCC=CCC1CC(=O)OC1=O.
What is the InChIKey of 3-octa-2,7-dienyloxolane-2,5-dione?
The InChIKey is XPIQJMUYUKAKNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3/c1-2-3-4-5-6-7-8-10-9-11(13)15-12(10)14/h2,6-7,10H,1,3-5,8-9H2.
What are the key properties of 3-octa-2,7-dienyloxolane-2,5-dione?
3-octa-2,7-dienyloxolane-2,5-dione has a molecular weight of 208.26 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-octa-2,7-dienyloxolane-2,5-dione is sourced from PubChem (CID 556252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).