6-but-3-enyl-1,4-dioxecane-5,10-dione

C12H18O4 — CID 67122890

IUPAC6-but-3-enyl-1,4-dioxecane-5,10-dione
SMILESC=CCCC1CCCC(=O)OCCOC1=O
InChIInChI=1S/C12H18O4/c1-2-3-5-10-6-4-7-11(13)15-8-9-16-12(10)14/h2,10H,1,3-9H2
InChIKeyVEQSEPJVVSRDAX-UHFFFAOYSA-N
MW226.27 g/mol
LogP1.84
Rot. Bonds3

About 6-but-3-enyl-1,4-dioxecane-5,10-dione

6-but-3-enyl-1,4-dioxecane-5,10-dione (PubChem CID 67122890) has the molecular formula C12H18O4 and a molecular weight of 226.27 g/mol. Its IUPAC name is 6-but-3-enyl-1,4-dioxecane-5,10-dione.

Molecular Properties

Compound Name6-but-3-enyl-1,4-dioxecane-5,10-dione
PubChem CID67122890
Molecular FormulaC12H18O4
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name6-but-3-enyl-1,4-dioxecane-5,10-dione
SMILESC=CCCC1CCCC(=O)OCCOC1=O
InChIInChI=1S/C12H18O4/c1-2-3-5-10-6-4-7-11(13)15-8-9-16-12(10)14/h2,10H,1,3-9H2
InChIKeyVEQSEPJVVSRDAX-UHFFFAOYSA-N
XLogP1.84
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-but-3-enyl-1,4-dioxecane-5,10-dione?
The IUPAC name of 6-but-3-enyl-1,4-dioxecane-5,10-dione (CID 67122890) is 6-but-3-enyl-1,4-dioxecane-5,10-dione.
What is the SMILES notation for 6-but-3-enyl-1,4-dioxecane-5,10-dione?
The canonical SMILES for 6-but-3-enyl-1,4-dioxecane-5,10-dione is C=CCCC1CCCC(=O)OCCOC1=O.
What is the InChIKey of 6-but-3-enyl-1,4-dioxecane-5,10-dione?
The InChIKey is VEQSEPJVVSRDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18O4/c1-2-3-5-10-6-4-7-11(13)15-8-9-16-12(10)14/h2,10H,1,3-9H2.
What are the key properties of 6-but-3-enyl-1,4-dioxecane-5,10-dione?
6-but-3-enyl-1,4-dioxecane-5,10-dione has a molecular weight of 226.27 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-but-3-enyl-1,4-dioxecane-5,10-dione is sourced from PubChem (CID 67122890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).